5-[4-chloro-2-(5-methylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-(furan-2-yl)benzonitrile

C21H12ClF3N4O3S — CID 10300203

IUPAC5-[4-chloro-2-(5-methylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-(furan-2-yl)benzonitrile
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(Cl)c2-c2ccc(-c3ccco3)c(C#N)c2)nc1
InChIInChI=1S/C21H12ClF3N4O3S/c1-33(30,31)14-5-7-17(27-11-14)29-19(18(22)20(28-29)21(23,24)25)12-4-6-15(13(9-12)10-26)16-3-2-8-32-16/h2-9,11H,1H3
InChIKeyNUKZXZADJMKSRY-UHFFFAOYSA-N
MW492.87 g/mol
LogP5.14
Rot. Bonds4

About 5-[4-chloro-2-(5-methylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-(furan-2-yl)benzonitrile

5-[4-chloro-2-(5-methylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-(furan-2-yl)benzonitrile (PubChem CID 10300203) has the molecular formula C21H12ClF3N4O3S and a molecular weight of 492.87 g/mol. Its IUPAC name is 5-[4-chloro-2-(5-methylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-(furan-2-yl)benzonitrile.

Molecular Properties

Compound Name5-[4-chloro-2-(5-methylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-(furan-2-yl)benzonitrile
PubChem CID10300203
Molecular FormulaC21H12ClF3N4O3S
Molecular Weight492.87 g/mol
Exact Mass492.03
IUPAC Name5-[4-chloro-2-(5-methylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-(furan-2-yl)benzonitrile
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(Cl)c2-c2ccc(-c3ccco3)c(C#N)c2)nc1
InChIInChI=1S/C21H12ClF3N4O3S/c1-33(30,31)14-5-7-17(27-11-14)29-19(18(22)20(28-29)21(23,24)25)12-4-6-15(13(9-12)10-26)16-3-2-8-32-16/h2-9,11H,1H3
InChIKeyNUKZXZADJMKSRY-UHFFFAOYSA-N
XLogP5.14
TPSA101.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.87
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 10135715
2-[5-(furan-2-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 12991483
2-methyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile
CID 10179470
2-[3-(difluoromethyl)-5-[4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine
CID 20601429
4-[4-[4-fluoro-2-(5-methylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-1,3-thiazole
CID 18768822
5-[4-(furan-2-yl)-2-methylphenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
CID 22316649
5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10296173
2-[5-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 10271182
5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
CID 10477108
5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10203748
1-(5-methylsulfonyl-2-pyridinyl)-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 10135176
methanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
CID 22226767

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-(5-methylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-(furan-2-yl)benzonitrile?
The IUPAC name of 5-[4-chloro-2-(5-methylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-(furan-2-yl)benzonitrile (CID 10300203) is 5-[4-chloro-2-(5-methylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-(furan-2-yl)benzonitrile.
What is the SMILES notation for 5-[4-chloro-2-(5-methylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-(furan-2-yl)benzonitrile?
The canonical SMILES for 5-[4-chloro-2-(5-methylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-(furan-2-yl)benzonitrile is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(Cl)c2-c2ccc(-c3ccco3)c(C#N)c2)nc1.
What is the InChIKey of 5-[4-chloro-2-(5-methylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-(furan-2-yl)benzonitrile?
The InChIKey is NUKZXZADJMKSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N4O3S/c1-33(30,31)14-5-7-17(27-11-14)29-19(18(22)20(28-29)21(23,24)25)12-4-6-15(13(9-12)10-26)16-3-2-8-32-16/h2-9,11H,1H3.
What are the key properties of 5-[4-chloro-2-(5-methylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-(furan-2-yl)benzonitrile?
5-[4-chloro-2-(5-methylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-(furan-2-yl)benzonitrile has a molecular weight of 492.87 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-(5-methylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-(furan-2-yl)benzonitrile is sourced from PubChem (CID 10300203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).