N-(trifluoromethyl)-1H-pyrazole-4-carboxamide

C5H4F3N3O — CID 66901756

IUPACN-(trifluoromethyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NC(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C5H4F3N3O/c6-5(7,8)11-4(12)3-1-9-10-2-3/h1-2H,(H,9,10)(H,11,12)
InChIKeyXJBKJDLWLFHYME-UHFFFAOYSA-N
MW179.10 g/mol
LogP0.66
Rot. Bonds1

About N-(trifluoromethyl)-1H-pyrazole-4-carboxamide

N-(trifluoromethyl)-1H-pyrazole-4-carboxamide (PubChem CID 66901756) has the molecular formula C5H4F3N3O and a molecular weight of 179.10 g/mol. Its IUPAC name is N-(trifluoromethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(trifluoromethyl)-1H-pyrazole-4-carboxamide
PubChem CID66901756
Molecular FormulaC5H4F3N3O
Molecular Weight179.10 g/mol
Exact Mass179.03
IUPAC NameN-(trifluoromethyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NC(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C5H4F3N3O/c6-5(7,8)11-4(12)3-1-9-10-2-3/h1-2H,(H,9,10)(H,11,12)
InChIKeyXJBKJDLWLFHYME-UHFFFAOYSA-N
XLogP0.66
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.10
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 13450481
1H-pyrazole-4-carbohydrazide
CID 13031723
1H-Pyrazole-4-carboxamide
CID 17854756
N-ethyl-1H-pyrazole-4-carboxamide
CID 43582334
5-Fluoropyrazole-4-carboxamide
CID 67420506
Pyrazole-4-carbonyl azide
CID 63079793
N-(4,4-difluorocyclohexyl)-1H-pyrazole-4-carboxamide
CID 122160170
N-(3,3-difluorocyclobutyl)-1H-pyrazole-4-carboxamide
CID 126776789
N-Methyl-1H-pyrazole-4-carboxamide
CID 43582329
N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
CID 43582804
N-(difluoromethyl)-1H-pyrazole-4-carboxamide
CID 66726653
1-(Trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 66901754

Frequently Asked Questions

What is the IUPAC name of N-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(trifluoromethyl)-1H-pyrazole-4-carboxamide (CID 66901756) is N-(trifluoromethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(trifluoromethyl)-1H-pyrazole-4-carboxamide is O=C(NC(F)(F)F)c1cn[nH]c1.
What is the InChIKey of N-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is XJBKJDLWLFHYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O/c6-5(7,8)11-4(12)3-1-9-10-2-3/h1-2H,(H,9,10)(H,11,12).
What are the key properties of N-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
N-(trifluoromethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 179.10 g/mol, XLogP of 0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(trifluoromethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 66901756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).