5-chloro-N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C14H13ClF3N3O — CID 3461931

IUPAC5-chloro-N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2Cl)cc1C
InChIInChI=1S/C14H13ClF3N3O/c1-7-4-5-9(6-8(7)2)19-13(22)10-11(14(16,17)18)20-21(3)12(10)15/h4-6H,1-3H3,(H,19,22)
InChIKeyLRTTWEJFJLKDLY-UHFFFAOYSA-N
MW331.73 g/mol
LogP3.96
Rot. Bonds2

About 5-chloro-N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

5-chloro-N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 3461931) has the molecular formula C14H13ClF3N3O and a molecular weight of 331.73 g/mol. Its IUPAC name is 5-chloro-N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID3461931
Molecular FormulaC14H13ClF3N3O
Molecular Weight331.73 g/mol
Exact Mass331.07
IUPAC Name5-chloro-N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2Cl)cc1C
InChIInChI=1S/C14H13ClF3N3O/c1-7-4-5-9(6-8(7)2)19-13(22)10-11(14(16,17)18)20-21(3)12(10)15/h4-6H,1-3H3,(H,19,22)
InChIKeyLRTTWEJFJLKDLY-UHFFFAOYSA-N
XLogP3.96
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 3461931) is 5-chloro-N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2Cl)cc1C.
What is the InChIKey of 5-chloro-N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is LRTTWEJFJLKDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O/c1-7-4-5-9(6-8(7)2)19-13(22)10-11(14(16,17)18)20-21(3)12(10)15/h4-6H,1-3H3,(H,19,22).
What are the key properties of 5-chloro-N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
5-chloro-N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 331.73 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3,4-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 3461931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).