2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile

C24H22Cl2N4O3S — CID 46225237

IUPAC2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile
SMILESCS(=O)(=O)C1CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC#N)CC1
InChIInChI=1S/C24H22Cl2N4O3S/c1-34(32,33)18-11-14-29(15-12-18)24(31)22-19(10-13-27)23(16-6-8-17(25)9-7-16)30(28-22)21-5-3-2-4-20(21)26/h2-9,18H,10-12,14-15H2,1H3
InChIKeyLROPOJCXLPZCHL-UHFFFAOYSA-N
MW517.44 g/mol
LogP4.56
Rot. Bonds5

About 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile (PubChem CID 46225237) has the molecular formula C24H22Cl2N4O3S and a molecular weight of 517.44 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile
PubChem CID46225237
Molecular FormulaC24H22Cl2N4O3S
Molecular Weight517.44 g/mol
Exact Mass516.08
IUPAC Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile
SMILESCS(=O)(=O)C1CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC#N)CC1
InChIInChI=1S/C24H22Cl2N4O3S/c1-34(32,33)18-11-14-29(15-12-18)24(31)22-19(10-13-27)23(16-6-8-17(25)9-7-16)30(28-22)21-5-3-2-4-20(21)26/h2-9,18H,10-12,14-15H2,1H3
InChIKeyLROPOJCXLPZCHL-UHFFFAOYSA-N
XLogP4.56
TPSA96.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

AM6545
CID 46912919
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
CID 24863732
2-(2-Chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 15603837
2-(2-Chlorophenyl)-3-(4-chlorophenyl)-6-propan-2-yl-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 21868807
1-{[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazol-3-yl]carbonyl}-4-phenylpiperidine-4-carboxamide
CID 57342713
Pyrazole derivative 38
CID 71101125
2-(2-Chlorophenyl)-3-(4-chlorophenyl)-6-ethyl-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 42617976
2-(2-Chlorophenyl)-3-(4-chlorophenyl)-6-(2-methylpropyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 42617977
6-Tert-butyl-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 42617978
2-(2-Chlorophenyl)-3-(4-chlorophenyl)-6-cyclopentyl-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 42617979
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-cycloheptyl-1H-pyrazole-3-carboxamide
CID 46225032
2-(1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-(4-fluorophenyl)piperidine-1-carbonyl)-1H-pyrazol-4-yl)acetonitrile
CID 46225109

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile (CID 46225237) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile is CS(=O)(=O)C1CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC#N)CC1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile?
The InChIKey is LROPOJCXLPZCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O3S/c1-34(32,33)18-11-14-29(15-12-18)24(31)22-19(10-13-27)23(16-6-8-17(25)9-7-16)30(28-22)21-5-3-2-4-20(21)26/h2-9,18H,10-12,14-15H2,1H3.
What are the key properties of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile has a molecular weight of 517.44 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile is sourced from PubChem (CID 46225237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).