N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C18H12ClF4N3O — CID 68915098

IUPACN-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccccc2-c2cc(Cl)ccc2F)c(C(F)(F)F)n1
InChIInChI=1S/C18H12ClF4N3O/c1-26-9-13(16(25-26)18(21,22)23)17(27)24-15-5-3-2-4-11(15)12-8-10(19)6-7-14(12)20/h2-9H,1H3,(H,24,27)
InChIKeyUCZBXWWBPAOWRL-UHFFFAOYSA-N
MW397.76 g/mol
LogP5.15
Rot. Bonds3

About N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 68915098) has the molecular formula C18H12ClF4N3O and a molecular weight of 397.76 g/mol. Its IUPAC name is N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID68915098
Molecular FormulaC18H12ClF4N3O
Molecular Weight397.76 g/mol
Exact Mass397.06
IUPAC NameN-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccccc2-c2cc(Cl)ccc2F)c(C(F)(F)F)n1
InChIInChI=1S/C18H12ClF4N3O/c1-26-9-13(16(25-26)18(21,22)23)17(27)24-15-5-3-2-4-11(15)12-8-10(19)6-7-14(12)20/h2-9H,1H3,(H,24,27)
InChIKeyUCZBXWWBPAOWRL-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

1-methyl-N-[2-(3-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 150231794
3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 67374092
N-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 138694028
4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 75516525
N-(2-fluoro-4-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 166193265
3-(difluoromethyl)-N-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 57466155
N-(2,3-difluoro-6-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 68570367
N-[4-fluoro-2-(4-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66917224
N-(2-fluoro-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 86827659
N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 78889853
ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 142109319
1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 72611272

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 68915098) is N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccccc2-c2cc(Cl)ccc2F)c(C(F)(F)F)n1.
What is the InChIKey of N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is UCZBXWWBPAOWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF4N3O/c1-26-9-13(16(25-26)18(21,22)23)17(27)24-15-5-3-2-4-11(15)12-8-10(19)6-7-14(12)20/h2-9H,1H3,(H,24,27).
What are the key properties of N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-(5-chloro-2-fluorophenyl)phenyl]-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-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 68915098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).