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

C12H8ClF4N3O — CID 1476992

IUPAC5-chloro-N-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2)c1Cl
InChIInChI=1S/C12H8ClF4N3O/c1-20-10(13)8(9(19-20)12(15,16)17)11(21)18-7-4-2-6(14)3-5-7/h2-5H,1H3,(H,18,21)
InChIKeyLJYMRPPUCOLEJT-UHFFFAOYSA-N
MW321.66 g/mol
LogP3.48
Rot. Bonds2

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

5-chloro-N-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 1476992) has the molecular formula C12H8ClF4N3O and a molecular weight of 321.66 g/mol. Its IUPAC name is 5-chloro-N-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID1476992
Molecular FormulaC12H8ClF4N3O
Molecular Weight321.66 g/mol
Exact Mass321.03
IUPAC Name5-chloro-N-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2)c1Cl
InChIInChI=1S/C12H8ClF4N3O/c1-20-10(13)8(9(19-20)12(15,16)17)11(21)18-7-4-2-6(14)3-5-7/h2-5H,1H3,(H,18,21)
InChIKeyLJYMRPPUCOLEJT-UHFFFAOYSA-N
XLogP3.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.66
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 1476992) is 5-chloro-N-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2)c1Cl.
What is the InChIKey of 5-chloro-N-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is LJYMRPPUCOLEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF4N3O/c1-20-10(13)8(9(19-20)12(15,16)17)11(21)18-7-4-2-6(14)3-5-7/h2-5H,1H3,(H,18,21).
What are the key properties of 5-chloro-N-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
5-chloro-N-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 321.66 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 1476992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).