2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile

C19H13ClF3N3O2S — CID 19355247

IUPAC2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile
SMILESCS(=O)(=O)c1ccc(-c2nn(CC#N)c(C(F)(F)F)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H13ClF3N3O2S/c1-29(27,28)15-8-4-13(5-9-15)17-16(12-2-6-14(20)7-3-12)18(19(21,22)23)26(25-17)11-10-24/h2-9H,11H2,1H3
InChIKeyOIBMYCUOXDJYOT-UHFFFAOYSA-N
MW439.85 g/mol
LogP4.82
Rot. Bonds4

About 2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile

2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile (PubChem CID 19355247) has the molecular formula C19H13ClF3N3O2S and a molecular weight of 439.85 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile
PubChem CID19355247
Molecular FormulaC19H13ClF3N3O2S
Molecular Weight439.85 g/mol
Exact Mass439.04
IUPAC Name2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile
SMILESCS(=O)(=O)c1ccc(-c2nn(CC#N)c(C(F)(F)F)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H13ClF3N3O2S/c1-29(27,28)15-8-4-13(5-9-15)17-16(12-2-6-14(20)7-3-12)18(19(21,22)23)26(25-17)11-10-24/h2-9H,11H2,1H3
InChIKeyOIBMYCUOXDJYOT-UHFFFAOYSA-N
XLogP4.82
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.85
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-1-methyl-4-{[(4-methylphenyl)sulfanyl]methyl}-3-phenyl-1H-pyrazole
CID 3697763
(5-chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl phenyl sulfide
CID 3446421
1-Ethyl-4-(4-fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-5-trifluoromethyl-1H-pyrazole
CID 9844547
1-Allyl-4-(4-fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-5-trifluoromethyl-1H-pyrazole
CID 9954100
4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-1-phenethyl-5-trifluoromethyl-1H-pyrazole
CID 9957131
4-[1-Ethyl-4-(4-fluoro-phenyl)-5-trifluoromethyl-1H-pyrazol-3-yl]-benzenesulfonamide
CID 10223461
4-(4-Chloro-2-fluorobenzyl)-4-fluoro-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72551106
1-Isobutyl-5-(3'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)-3-(trifluoromethyl)-1H-pyrazole
CID 91663310
1H-Pyrazole, 3-chloro-5-(4-(methylsulfonyl)phenyl)-1-phenyl-
CID 9840588
1-Allyl-4-(4-fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-1H-pyrazole
CID 44307569
1-(sec-butyl)-5-(3''-(methylsulfonyl)-[1,1''-biphenyl]-4-yl)-3-(trifluoromethyl)-1H-pyrazole
CID 117951285
1-(2-Chlorophenyl)-4-(p-tolylsulfonyl)-5-trifluoromethyl-1h-pyrazole
CID 129795001

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile (CID 19355247) is 2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile is CS(=O)(=O)c1ccc(-c2nn(CC#N)c(C(F)(F)F)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile?
The InChIKey is OIBMYCUOXDJYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O2S/c1-29(27,28)15-8-4-13(5-9-15)17-16(12-2-6-14(20)7-3-12)18(19(21,22)23)26(25-17)11-10-24/h2-9H,11H2,1H3.
What are the key properties of 2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile?
2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile has a molecular weight of 439.85 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 19355247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).