N-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide

C18H11F6N3O — CID 151495605

IUPACN-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)N(c2ccccc2-c2cc(F)c(F)c(F)c2)C(F)F)c1F
InChIInChI=1S/C18H11F6N3O/c1-26-16(22)11(8-25-26)17(28)27(18(23)24)14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,18H,1H3
InChIKeyPPIYKLIPOUFSDM-UHFFFAOYSA-N
MW399.29 g/mol
LogP4.51
Rot. Bonds4

About N-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide

N-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide (PubChem CID 151495605) has the molecular formula C18H11F6N3O and a molecular weight of 399.29 g/mol. Its IUPAC name is N-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide
PubChem CID151495605
Molecular FormulaC18H11F6N3O
Molecular Weight399.29 g/mol
Exact Mass399.08
IUPAC NameN-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)N(c2ccccc2-c2cc(F)c(F)c(F)c2)C(F)F)c1F
InChIInChI=1S/C18H11F6N3O/c1-26-16(22)11(8-25-26)17(28)27(18(23)24)14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,18H,1H3
InChIKeyPPIYKLIPOUFSDM-UHFFFAOYSA-N
XLogP4.51
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-methyl-5-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid
CID 167964096
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[2-(3,4,5-trifluorophenyl)phenyl]formamide
CID 90806011
N-(difluoromethyl)-N-(5-ethynyl-2-phenylphenyl)-1-methylpyrazole-4-carboxamide
CID 90421272
3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide
CID 160595003
6-(2-fluorophenyl)-N,N,1-trimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134801674
5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-hydroxybenzoic acid
CID 117380458
methyl 5-[benzoyl(methyl)amino]-1-methylpyrazole-4-carboxylate
CID 171363187
2-(3,4,5-trifluorophenyl)benzaldehyde
CID 61240259
N-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide
CID 166327534
1-methylpyrazole-4-carboxamide;1,2,3-trifluoro-5-phenylbenzene
CID 159796850
N-(3-aminopropyl)-1,5-dimethyl-N-(2-methylphenyl)pyrazole-4-carboxamide
CID 43318651
2-(3-fluorobutyl)-3-(3,4,5-trifluorophenyl)benzoic acid
CID 54453435

Frequently Asked Questions

What is the IUPAC name of N-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of N-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide (CID 151495605) is N-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide is Cn1ncc(C(=O)N(c2ccccc2-c2cc(F)c(F)c(F)c2)C(F)F)c1F.
What is the InChIKey of N-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is PPIYKLIPOUFSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N3O/c1-26-16(22)11(8-25-26)17(28)27(18(23)24)14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,18H,1H3.
What are the key properties of N-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide?
N-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 399.29 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 151495605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).