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

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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).