N-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C18H12ClF4N3O — CID 138694028

IUPACN-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2c(F)cccc2-c2ccc(Cl)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C18H12ClF4N3O/c1-26-9-13(16(25-26)18(21,22)23)17(27)24-15-12(3-2-4-14(15)20)10-5-7-11(19)8-6-10/h2-9H,1H3,(H,24,27)
InChIKeyQAPVGKYRYXINPQ-UHFFFAOYSA-N
MW397.76 g/mol
LogP5.15
Rot. Bonds3

About N-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 138694028) has the molecular formula C18H12ClF4N3O and a molecular weight of 397.76 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID138694028
Molecular FormulaC18H12ClF4N3O
Molecular Weight397.76 g/mol
Exact Mass397.06
IUPAC NameN-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2c(F)cccc2-c2ccc(Cl)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C18H12ClF4N3O/c1-26-9-13(16(25-26)18(21,22)23)17(27)24-15-12(3-2-4-14(15)20)10-5-7-11(19)8-6-10/h2-9H,1H3,(H,24,27)
InChIKeyQAPVGKYRYXINPQ-UHFFFAOYSA-N
XLogP5.15
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.76
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-difluoro-6-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 68570367
3-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 174993837
N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 68915098
N-[2-(3-chloro-4-fluorophenyl)-6-fluorophenyl]-1-methyl-3-(1,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 87676762
2-(4-chlorophenyl)aniline;1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 171929428
N-[4-fluoro-2-(4-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66917224
N-(2-fluoro-4-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 166193265
3-(difluoromethyl)-N-[2-fluoro-6-(3-fluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 162541328
1-methyl-N-[2-(3-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 150231794
4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 75516525
N-[(E)-3-(4-chlorophenyl)but-2-en-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 23661198
1-methyl-3-(trifluoromethyl)-N-[3-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazole-4-carboxamide
CID 18925391

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 138694028) is N-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2c(F)cccc2-c2ccc(Cl)cc2)c(C(F)(F)F)n1.
What is the InChIKey of N-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is QAPVGKYRYXINPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF4N3O/c1-26-9-13(16(25-26)18(21,22)23)17(27)24-15-12(3-2-4-14(15)20)10-5-7-11(19)8-6-10/h2-9H,1H3,(H,24,27).
What are the key properties of N-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 397.76 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 138694028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).