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

C19H16ClN3O2S — CID 19355970

IUPAC2-[4-(4-chlorophenyl)-5-methyl-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile
SMILESCc1c(-c2ccc(Cl)cc2)c(-c2ccc(S(C)(=O)=O)cc2)nn1CC#N
InChIInChI=1S/C19H16ClN3O2S/c1-13-18(14-3-7-16(20)8-4-14)19(22-23(13)12-11-21)15-5-9-17(10-6-15)26(2,24)25/h3-10H,12H2,1-2H3
InChIKeyZIWKTPYYNTTZIH-UHFFFAOYSA-N
MW385.88 g/mol
LogP4.11
Rot. Bonds4

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

2-[4-(4-chlorophenyl)-5-methyl-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile (PubChem CID 19355970) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-5-methyl-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-5-methyl-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile
PubChem CID19355970
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Name2-[4-(4-chlorophenyl)-5-methyl-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile
SMILESCc1c(-c2ccc(Cl)cc2)c(-c2ccc(S(C)(=O)=O)cc2)nn1CC#N
InChIInChI=1S/C19H16ClN3O2S/c1-13-18(14-3-7-16(20)8-4-14)19(22-23(13)12-11-21)15-5-9-17(10-6-15)26(2,24)25/h3-10H,12H2,1-2H3
InChIKeyZIWKTPYYNTTZIH-UHFFFAOYSA-N
XLogP4.11
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-chlorophenyl)-1-(cyanomethyl)-5-methylpyrazol-3-yl]benzenesulfonamide
CID 67645150
1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole
CID 19355419
4-[4-(4-chlorophenyl)-5-methyl-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355267
2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914497
2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 19355230
1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19355927
4-[4-(4-chlorophenyl)-5-cyano-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide
CID 54228884
3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-amine
CID 54227856
4-[1-benzyl-5-cyano-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide
CID 19355971
2-[4-(4-chlorophenyl)-1-ethyl-5-methylpyrazol-3-yl]benzenesulfonamide
CID 67646311
2-ethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile
CID 19355646
2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole-4-carbonitrile
CID 10784589

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-5-methyl-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-(4-chlorophenyl)-5-methyl-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile (CID 19355970) is 2-[4-(4-chlorophenyl)-5-methyl-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-5-methyl-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-chlorophenyl)-5-methyl-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile is Cc1c(-c2ccc(Cl)cc2)c(-c2ccc(S(C)(=O)=O)cc2)nn1CC#N.
What is the InChIKey of 2-[4-(4-chlorophenyl)-5-methyl-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile?
The InChIKey is ZIWKTPYYNTTZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c1-13-18(14-3-7-16(20)8-4-14)19(22-23(13)12-11-21)15-5-9-17(10-6-15)26(2,24)25/h3-10H,12H2,1-2H3.
What are the key properties of 2-[4-(4-chlorophenyl)-5-methyl-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile?
2-[4-(4-chlorophenyl)-5-methyl-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile has a molecular weight of 385.88 g/mol, XLogP of 4.11, 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)-5-methyl-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 19355970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).