5-(4-fluorophenyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-4-carboxamide

C15H15F4N3O2 — CID 86979261

IUPAC5-(4-fluorophenyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCCCOCC(F)(F)F)c1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C15H15F4N3O2/c16-11-4-2-10(3-5-11)13-12(8-21-22-13)14(23)20-6-1-7-24-9-15(17,18)19/h2-5,8H,1,6-7,9H2,(H,20,23)(H,21,22)
InChIKeyRGCHZITWXSPQMZ-UHFFFAOYSA-N
MW345.30 g/mol
LogP2.91
Rot. Bonds7

About 5-(4-fluorophenyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-4-carboxamide

5-(4-fluorophenyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-4-carboxamide (PubChem CID 86979261) has the molecular formula C15H15F4N3O2 and a molecular weight of 345.30 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-4-carboxamide
PubChem CID86979261
Molecular FormulaC15H15F4N3O2
Molecular Weight345.30 g/mol
Exact Mass345.11
IUPAC Name5-(4-fluorophenyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCCCOCC(F)(F)F)c1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C15H15F4N3O2/c16-11-4-2-10(3-5-11)13-12(8-21-22-13)14(23)20-6-1-7-24-9-15(17,18)19/h2-5,8H,1,6-7,9H2,(H,20,23)(H,21,22)
InChIKeyRGCHZITWXSPQMZ-UHFFFAOYSA-N
XLogP2.91
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-fluorophenoxy)butyl]-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 78834599
5-(4-methoxyphenyl)-N-[3-(2-methylpropoxy)propyl]-1H-pyrazole-4-carboxamide
CID 86916114
5-(4-chlorophenyl)-N-(3-propan-2-yloxypropyl)-1H-pyrazole-4-carboxamide
CID 30544747
5-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
CID 18136016
N-[(4-fluorophenyl)methyl]-5-(4-methylphenyl)-1H-pyrazole-4-carboxamide
CID 71824635
N-[2-(5-bromothiophen-2-yl)ethyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 24609959
5-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
CID 53490374
N-(3-aminopropyl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide;hydrochloride
CID 119405997
5-(4-chlorophenyl)-N-(4-phenoxybutyl)-1H-pyrazole-4-carboxamide
CID 16599389
N-(3-amino-3-oxopropyl)-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide;chlorobenzene
CID 171540373
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 17438304
4-(4-fluorophenyl)-N-[3-(2-hydroxyethoxy)propyl]-1H-pyrrole-3-carboxamide
CID 75451638

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-4-carboxamide (CID 86979261) is 5-(4-fluorophenyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-4-carboxamide is O=C(NCCCOCC(F)(F)F)c1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-4-carboxamide?
The InChIKey is RGCHZITWXSPQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4N3O2/c16-11-4-2-10(3-5-11)13-12(8-21-22-13)14(23)20-6-1-7-24-9-15(17,18)19/h2-5,8H,1,6-7,9H2,(H,20,23)(H,21,22).
What are the key properties of 5-(4-fluorophenyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-4-carboxamide?
5-(4-fluorophenyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-4-carboxamide has a molecular weight of 345.30 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 86979261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).