4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide

C25H16Cl2F6N4O3S — CID 59632756

IUPAC4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3c(Cl)c(C(=O)NCC(F)(F)F)nn3-c3cccnc3C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C25H16Cl2F6N4O3S/c1-41(39,40)15-5-2-4-13(10-15)14-7-8-16(17(26)11-14)21-19(27)20(23(38)35-12-24(28,29)30)36-37(21)18-6-3-9-34-22(18)25(31,32)33/h2-11H,12H2,1H3,(H,35,38)
InChIKeyIYWXJTIHNQHICT-UHFFFAOYSA-N
MW637.39 g/mol
LogP6.62
Rot. Bonds6

About 4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide

4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide (PubChem CID 59632756) has the molecular formula C25H16Cl2F6N4O3S and a molecular weight of 637.39 g/mol. Its IUPAC name is 4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide
PubChem CID59632756
Molecular FormulaC25H16Cl2F6N4O3S
Molecular Weight637.39 g/mol
Exact Mass636.02
IUPAC Name4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3c(Cl)c(C(=O)NCC(F)(F)F)nn3-c3cccnc3C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C25H16Cl2F6N4O3S/c1-41(39,40)15-5-2-4-13(10-15)14-7-8-16(17(26)11-14)21-19(27)20(23(38)35-12-24(28,29)30)36-37(21)18-6-3-9-34-22(18)25(31,32)33/h2-11H,12H2,1H3,(H,35,38)
InChIKeyIYWXJTIHNQHICT-UHFFFAOYSA-N
XLogP6.62
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.39
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide
CID 87532685
2-[4-chloro-5-(2-chlorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol
CID 59631733
methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 71727577
1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 86276115
1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carbothioamide
CID 59633057
3-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 175833514
2-[4-bromo-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol
CID 68655620
methyl 4-chloro-1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxylate
CID 71727253
1-(2-chlorophenyl)-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 57458231
2-(6-chlorocyclohexa-1,3-dien-1-yl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 143386217
5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoic acid;hydroperoxymethane;methyl 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoate
CID 162017998
4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine
CID 91013933

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide (CID 59632756) is 4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide is CS(=O)(=O)c1cccc(-c2ccc(-c3c(Cl)c(C(=O)NCC(F)(F)F)nn3-c3cccnc3C(F)(F)F)c(Cl)c2)c1.
What is the InChIKey of 4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide?
The InChIKey is IYWXJTIHNQHICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2F6N4O3S/c1-41(39,40)15-5-2-4-13(10-15)14-7-8-16(17(26)11-14)21-19(27)20(23(38)35-12-24(28,29)30)36-37(21)18-6-3-9-34-22(18)25(31,32)33/h2-11H,12H2,1H3,(H,35,38).
What are the key properties of 4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide?
4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide has a molecular weight of 637.39 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide is sourced from PubChem (CID 59632756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).