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

C13H11F4N3O — CID 174832324

IUPAC1-ethyl-3-(4-fluorophenyl)-N-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCn1nc(-c2ccc(F)cc2)cc1C(=O)NC(F)(F)F
InChIInChI=1S/C13H11F4N3O/c1-2-20-11(12(21)18-13(15,16)17)7-10(19-20)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H,18,21)
InChIKeyRBJCIXNHSKEFFD-UHFFFAOYSA-N
MW301.24 g/mol
LogP2.96
Rot. Bonds3

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

1-ethyl-3-(4-fluorophenyl)-N-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 174832324) has the molecular formula C13H11F4N3O and a molecular weight of 301.24 g/mol. Its IUPAC name is 1-ethyl-3-(4-fluorophenyl)-N-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-3-(4-fluorophenyl)-N-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID174832324
Molecular FormulaC13H11F4N3O
Molecular Weight301.24 g/mol
Exact Mass301.08
IUPAC Name1-ethyl-3-(4-fluorophenyl)-N-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCn1nc(-c2ccc(F)cc2)cc1C(=O)NC(F)(F)F
InChIInChI=1S/C13H11F4N3O/c1-2-20-11(12(21)18-13(15,16)17)7-10(19-20)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H,18,21)
InChIKeyRBJCIXNHSKEFFD-UHFFFAOYSA-N
XLogP2.96
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 42758555
2-ethyl-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridazin-3-one
CID 82444919
N-[(2S)-butan-2-yl]-1-ethyl-3-(3-fluorophenyl)pyrazole-5-carboxamide
CID 93014221
3-(3,4-difluorophenyl)-1-ethyl-N-[(2-fluorophenyl)methyl]pyrazole-5-carboxamide
CID 46105471
N'-(5-fluoro-6-methoxy-3-pyridinyl)-3-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carbohydrazide
CID 91758322
3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide
CID 91871484
1-ethyl-3-pyridin-4-ylpyrazole-5-carboxylic acid
CID 82376222
N-tert-butyl-3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 42758503
1-ethyl-5-(4-fluorophenyl)pyrazole-3-carbohydrazide
CID 91871685
ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate
CID 26597179
1-ethyl-3-(3-fluorophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 46105456
N-cyclohexyl-1-ethyl-3-(3-fluorophenyl)pyrazole-5-carboxamide
CID 46105451

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-fluorophenyl)-N-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-ethyl-3-(4-fluorophenyl)-N-(trifluoromethyl)pyrazole-5-carboxamide (CID 174832324) is 1-ethyl-3-(4-fluorophenyl)-N-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-3-(4-fluorophenyl)-N-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-ethyl-3-(4-fluorophenyl)-N-(trifluoromethyl)pyrazole-5-carboxamide is CCn1nc(-c2ccc(F)cc2)cc1C(=O)NC(F)(F)F.
What is the InChIKey of 1-ethyl-3-(4-fluorophenyl)-N-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is RBJCIXNHSKEFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3O/c1-2-20-11(12(21)18-13(15,16)17)7-10(19-20)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H,18,21).
What are the key properties of 1-ethyl-3-(4-fluorophenyl)-N-(trifluoromethyl)pyrazole-5-carboxamide?
1-ethyl-3-(4-fluorophenyl)-N-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 301.24 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-fluorophenyl)-N-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 174832324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).