2-(3,4-difluorophenyl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one

C22H15F3N2O3S — CID 18409495

IUPAC2-(3,4-difluorophenyl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)c(=O)[nH]n2-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C22H15F3N2O3S/c1-31(29,30)17-9-4-14(5-10-17)21-20(13-2-6-15(23)7-3-13)22(28)26-27(21)16-8-11-18(24)19(25)12-16/h2-12H,1H3,(H,26,28)
InChIKeyOIUCFEOZZIFBBM-UHFFFAOYSA-N
MW444.43 g/mol
LogP4.32
Rot. Bonds4

About 2-(3,4-difluorophenyl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one

2-(3,4-difluorophenyl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one (PubChem CID 18409495) has the molecular formula C22H15F3N2O3S and a molecular weight of 444.43 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one
PubChem CID18409495
Molecular FormulaC22H15F3N2O3S
Molecular Weight444.43 g/mol
Exact Mass444.08
IUPAC Name2-(3,4-difluorophenyl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)c(=O)[nH]n2-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C22H15F3N2O3S/c1-31(29,30)17-9-4-14(5-10-17)21-20(13-2-6-15(23)7-3-13)22(28)26-27(21)16-8-11-18(24)19(25)12-16/h2-12H,1H3,(H,26,28)
InChIKeyOIUCFEOZZIFBBM-UHFFFAOYSA-N
XLogP4.32
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-1,5-dihydro-pyrrol-2-one
CID 10001441
1-(2-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-1,5-dihydro-pyrrol-2-one
CID 10319221
4-(4-Methanesulfonyl-phenyl)-3-phenyl-1-(4-trifluoromethyl-phenyl)-1,5-dihydro-pyrrol-2-one
CID 44293478
3-(3,4-Difluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-1-phenyl-1,5-dihydro-pyrrol-2-one
CID 44293785
3-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-1-phenyl-1,5-dihydro-pyrrol-2-one
CID 44293798
3-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-1-(4-trifluoromethyl-phenyl)-1,5-dihydro-pyrrol-2-one
CID 44293967
3-(4-Fluoro-phenyl)-1-(2-fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-1,5-dihydro-pyrrol-2-one
CID 44294003
2,6-difluoro-N-{4-[(4-methylphenyl)sulfonyl]phenyl}benzenecarboxamide
CID 1486272
3-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-1-p-tolyl-1,5-dihydro-pyrrol-2-one
CID 44293983
N-ethyl-4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide
CID 2124918
4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-methyl-N-phenylbenzenesulfonamide
CID 4035512
3-fluoro-4-methyl-N-[3-[(N-methylanilino)carbamoyl]phenyl]benzenesulfonamide
CID 9305584

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one?
The IUPAC name of 2-(3,4-difluorophenyl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one (CID 18409495) is 2-(3,4-difluorophenyl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one.
What is the SMILES notation for 2-(3,4-difluorophenyl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one?
The canonical SMILES for 2-(3,4-difluorophenyl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one is CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)c(=O)[nH]n2-c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 2-(3,4-difluorophenyl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one?
The InChIKey is OIUCFEOZZIFBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3S/c1-31(29,30)17-9-4-14(5-10-17)21-20(13-2-6-15(23)7-3-13)22(28)26-27(21)16-8-11-18(24)19(25)12-16/h2-12H,1H3,(H,26,28).
What are the key properties of 2-(3,4-difluorophenyl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one?
2-(3,4-difluorophenyl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one has a molecular weight of 444.43 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-5-one is sourced from PubChem (CID 18409495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).