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

C5H4F3N3O — CID 66781137

IUPAC5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C5H4F3N3O/c6-5(7,8)3-2(4(9)12)1-10-11-3/h1H,(H2,9,12)(H,10,11)
InChIKeyKWZDGXNAUOZDOT-UHFFFAOYSA-N
MW179.10 g/mol
LogP0.53
Rot. Bonds1

About 5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

5-(trifluoromethyl)-1H-pyrazole-4-carboxamide (PubChem CID 66781137) has the molecular formula C5H4F3N3O and a molecular weight of 179.10 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
PubChem CID66781137
Molecular FormulaC5H4F3N3O
Molecular Weight179.10 g/mol
Exact Mass179.03
IUPAC Name5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C5H4F3N3O/c6-5(7,8)3-2(4(9)12)1-10-11-3/h1H,(H2,9,12)(H,10,11)
InChIKeyKWZDGXNAUOZDOT-UHFFFAOYSA-N
XLogP0.53
TPSA71.77 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 ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(trifluoromethyl)-1H-pyrazole-4-carboxamide (CID 66781137) is 5-(trifluoromethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(trifluoromethyl)-1H-pyrazole-4-carboxamide is NC(=O)c1cn[nH]c1C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is KWZDGXNAUOZDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O/c6-5(7,8)3-2(4(9)12)1-10-11-3/h1H,(H2,9,12)(H,10,11).
What are the key properties of 5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
5-(trifluoromethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 179.10 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 66781137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).