1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H13ClF3N3O2S — CID 91529607

IUPAC1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCS(=O)c1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C18H13ClF3N3O2S/c1-28(27)14-4-2-3-12(9-14)24-17(26)15-10-23-25(16(15)18(20,21)22)13-7-5-11(19)6-8-13/h2-10H,1H3,(H,24,26)
InChIKeyJZSUBDMINCXFLG-UHFFFAOYSA-N
MW427.84 g/mol
LogP4.53
Rot. Bonds4

About 1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 91529607) has the molecular formula C18H13ClF3N3O2S and a molecular weight of 427.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID91529607
Molecular FormulaC18H13ClF3N3O2S
Molecular Weight427.84 g/mol
Exact Mass427.04
IUPAC Name1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCS(=O)c1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C18H13ClF3N3O2S/c1-28(27)14-4-2-3-12(9-14)24-17(26)15-10-23-25(16(15)18(20,21)22)13-7-5-11(19)6-8-13/h2-10H,1H3,(H,24,26)
InChIKeyJZSUBDMINCXFLG-UHFFFAOYSA-N
XLogP4.53
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetamidophenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18270790
1-(4-chlorophenyl)-N-(3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18228961
N-[3-(carbamoylamino)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91135448
1-(4-chlorophenyl)-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46827913
[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid
CID 58866199
1-(4-chlorophenyl)-N-(3-pyridin-3-ylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91501309
N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979
1-(4-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46691330
methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamate
CID 55804670
N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2808385
1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46669190
1-(4-chlorophenyl)-N-[3-(cyclopropylsulfamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 58866198

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 91529607) is 1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CS(=O)c1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is JZSUBDMINCXFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O2S/c1-28(27)14-4-2-3-12(9-14)24-17(26)15-10-23-25(16(15)18(20,21)22)13-7-5-11(19)6-8-13/h2-10H,1H3,(H,24,26).
What are the key properties of 1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 427.84 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 91529607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).