Propyphenazone

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Propyphenazone are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Propyphenazone?

The molecule Propyphenazone presents a molecular formula of C14H18N2O and its IUPAC name is 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one.

Propyphenazone is a molecule with the chemical formula C16H14N2O. It is a white solid that is insoluble in water. Propyphenazone is a member of the class of phenazones that includes phenacetin and acetophenetidin. Propyphenazone was first prepared in 1883 by German chemist Richard Willstätter. It is used as an analgesic and antipyretic..

3D structure

Cartesian coordinates

Geometry of Propyphenazone in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Propyphenazone PXWLVJLKJGVOKE-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Propyphenazone

 

Molecule descriptors

 
IUPAC name1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one
InChI codeInChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3
InChI KeyPXWLVJLKJGVOKE-UHFFFAOYSA-N
SMILESCc1c(C(C)C)c(=O)n(-c2ccccc2)n1C

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • 1,5-dimethyl-2-phenyl-4-(propan-2-yl)-1,2-dihydro-3H-pyrazol-3-one
  • 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one
  • 1,5-dimethyl-4-(1-methylethyl)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
  • 1-Phenyl-2,3-dimethyl-4-isopropyl-3-pyrazolin-5-one
  • 1-Phenyl-2,3-dimethyl-4-isopropylpyrazol-5-one
  • 2,3-Dimethyl-4-isopropyl-1-phenyl-3H-pyrazolin-5-one
  • 3-Pyrazolin-5-one, 2,3-dimethyl-4-isopropyl-1-phenyl-
  • 3-Pyrazolin-5-one, 4-isopropyl-2,3-dimethyl-1-phenyl-
  • 3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-4-(1-methylethyl)-2-phenyl-
  • 4-ISOPROPYL-1,5-DIMETHYL-2-PHENYL-3-PYRAZOLONE
  • 4-Isopropyl-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
  • 4-Isopropyl-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one #
  • 4-Isopropyl-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one
  • 4-Isopropyl-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
  • 4-Isopropyl-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
  • 4-Isopropyl-2,3-dimethyl-1-phenyl-5-pyrazolone
  • 4-Isopropylantipyrine
  • 4-Isopropylantipyrine;Isopropylphenazone
  • 4-Isopropylphenazone
  • 479-92-5
  • 5-Pyrazolone, 1-phenyl-2,3-dimethyl-4-isopropyl-
  • AC-12099
  • ANTIPYRINE, 4-ISOPROPYL-
  • BRN 0204533
  • BS-16890
  • Budirol
  • CCG-266797
  • CCRIS 6716
  • CS-5533
  • Causyth
  • Cibalgina
  • ChemDiv2_002457
  • D01380
  • D91192
  • DB13524
  • DSSTox_CID_3529
  • DSSTox_GSID_23529
  • DSSTox_RID_77065
  • Epitope ID:124928
  • FT-0654525
  • HMS1375P15
  • HY-A0273
  • I0656
  • Isopropchin
  • Isopropyl Phenazone
  • Isopropylantipyrin
  • Isopropylantipyrine (JP17)
  • Isopropylantipyrinum
  • Isopropylphenazone
  • Isopropyrine
  • Larodon
  • MFCD00053368
  • MLS004773970
  • NCGC00164612-01
  • NCGC00164612-02
  • OED8FV75PY
  • PXWLVJLKJGVOKE-UHFFFAOYSA-
  • Propifenazona
  • Propifenazone
  • Propyphenazon
  • Propyphenazone
  • Propyphenazone (4-Isopropylantipyrine)
  • Propyphenazone (INN)
  • Propyphenazone 1.0 mg/ml in Acetonitrile
  • Propyphenazone,(S)
  • Propyphenazonum
  • Q425111
  • SMR001495368
  • SR-01000536454
  • SR-01000536454-1
  • STK766727
  • W-106059
  • Yoshipyrin
  • isopropylantipyrine
  • s5309

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC49151
  • CAS-479-92-5
  • UNII-OED8FV75PY
  • AKOS001725335
  • DTXSID6023529
  • CHEMBL28318
  • CHEBI:135538
  • Tox21_112233
  • Tox21_112233_1
  • EINECS 207-539-2
  • SCHEMBL23393

Physico-Chemical properties

IUPAC name1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one
Molecular formulaC14H18N2O
Molecular weight230.306
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity70.84
LogP2.6
Topological polar surface area26.9

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.