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

C19H14ClF2N3O2S — CID 19356007

IUPAC2-[4-(4-chlorophenyl)-5-(difluoromethyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile
SMILESCS(=O)(=O)c1ccc(-c2nn(CC#N)c(C(F)F)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H14ClF2N3O2S/c1-28(26,27)15-8-4-13(5-9-15)17-16(12-2-6-14(20)7-3-12)18(19(21)22)25(24-17)11-10-23/h2-9,19H,11H2,1H3
InChIKeyNQRUJYRXRGWRLS-UHFFFAOYSA-N
MW421.86 g/mol
LogP4.74
Rot. Bonds5

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

2-[4-(4-chlorophenyl)-5-(difluoromethyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile (PubChem CID 19356007) has the molecular formula C19H14ClF2N3O2S and a molecular weight of 421.86 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-5-(difluoromethyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-5-(difluoromethyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile
PubChem CID19356007
Molecular FormulaC19H14ClF2N3O2S
Molecular Weight421.86 g/mol
Exact Mass421.05
IUPAC Name2-[4-(4-chlorophenyl)-5-(difluoromethyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile
SMILESCS(=O)(=O)c1ccc(-c2nn(CC#N)c(C(F)F)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H14ClF2N3O2S/c1-28(26,27)15-8-4-13(5-9-15)17-16(12-2-6-14(20)7-3-12)18(19(21)22)25(24-17)11-10-23/h2-9,19H,11H2,1H3
InChIKeyNQRUJYRXRGWRLS-UHFFFAOYSA-N
XLogP4.74
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-5-(difluoromethyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-(4-chlorophenyl)-5-(difluoromethyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile (CID 19356007) is 2-[4-(4-chlorophenyl)-5-(difluoromethyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-5-(difluoromethyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-chlorophenyl)-5-(difluoromethyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile is CS(=O)(=O)c1ccc(-c2nn(CC#N)c(C(F)F)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-5-(difluoromethyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile?
The InChIKey is NQRUJYRXRGWRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N3O2S/c1-28(26,27)15-8-4-13(5-9-15)17-16(12-2-6-14(20)7-3-12)18(19(21)22)25(24-17)11-10-23/h2-9,19H,11H2,1H3.
What are the key properties of 2-[4-(4-chlorophenyl)-5-(difluoromethyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile?
2-[4-(4-chlorophenyl)-5-(difluoromethyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile has a molecular weight of 421.86 g/mol, XLogP of 4.74, 5 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-(difluoromethyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 19356007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).