1-butyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

C10H14F3N3O — CID 141444547

IUPAC1-butyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESCCCCn1ccc(C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O/c1-2-3-5-16-6-4-8(15-16)9(17)14-7-10(11,12)13/h4,6H,2-3,5,7H2,1H3,(H,14,17)
InChIKeyKWTZMNQJJDJGPX-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.98
Rot. Bonds5

About 1-butyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

1-butyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (PubChem CID 141444547) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 1-butyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
PubChem CID141444547
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name1-butyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESCCCCn1ccc(C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O/c1-2-3-5-16-6-4-8(15-16)9(17)14-7-10(11,12)13/h4,6H,2-3,5,7H2,1H3,(H,14,17)
InChIKeyKWTZMNQJJDJGPX-UHFFFAOYSA-N
XLogP1.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of 1-butyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (CID 141444547) is 1-butyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-butyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-butyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is CCCCn1ccc(C(=O)NCC(F)(F)F)n1.
What is the InChIKey of 1-butyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The InChIKey is KWTZMNQJJDJGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c1-2-3-5-16-6-4-8(15-16)9(17)14-7-10(11,12)13/h4,6H,2-3,5,7H2,1H3,(H,14,17).
What are the key properties of 1-butyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
1-butyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide has a molecular weight of 249.24 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 141444547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).