N-tert-butyl-3-(trifluoromethyl)pyrazole-1-carboxamide

C9H12F3N3O — CID 2780397

IUPACN-tert-butyl-3-(trifluoromethyl)pyrazole-1-carboxamide
SMILESCC(C)(C)NC(=O)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O/c1-8(2,3)13-7(16)15-5-4-6(14-15)9(10,11)12/h4-5H,1-3H3,(H,13,16)
InChIKeyBWLHZWJXKZRBEH-UHFFFAOYSA-N
MW235.21 g/mol
LogP2.26
Rot. Bonds

About N-tert-butyl-3-(trifluoromethyl)pyrazole-1-carboxamide

N-tert-butyl-3-(trifluoromethyl)pyrazole-1-carboxamide (PubChem CID 2780397) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is N-tert-butyl-3-(trifluoromethyl)pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-(trifluoromethyl)pyrazole-1-carboxamide
PubChem CID2780397
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC NameN-tert-butyl-3-(trifluoromethyl)pyrazole-1-carboxamide
SMILESCC(C)(C)NC(=O)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O/c1-8(2,3)13-7(16)15-5-4-6(14-15)9(10,11)12/h4-5H,1-3H3,(H,13,16)
InChIKeyBWLHZWJXKZRBEH-UHFFFAOYSA-N
XLogP2.26
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(trifluoromethyl)pyrazole-1-carboxamide?
The IUPAC name of N-tert-butyl-3-(trifluoromethyl)pyrazole-1-carboxamide (CID 2780397) is N-tert-butyl-3-(trifluoromethyl)pyrazole-1-carboxamide.
What is the SMILES notation for N-tert-butyl-3-(trifluoromethyl)pyrazole-1-carboxamide?
The canonical SMILES for N-tert-butyl-3-(trifluoromethyl)pyrazole-1-carboxamide is CC(C)(C)NC(=O)n1ccc(C(F)(F)F)n1.
What is the InChIKey of N-tert-butyl-3-(trifluoromethyl)pyrazole-1-carboxamide?
The InChIKey is BWLHZWJXKZRBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-8(2,3)13-7(16)15-5-4-6(14-15)9(10,11)12/h4-5H,1-3H3,(H,13,16).
What are the key properties of N-tert-butyl-3-(trifluoromethyl)pyrazole-1-carboxamide?
N-tert-butyl-3-(trifluoromethyl)pyrazole-1-carboxamide has a molecular weight of 235.21 g/mol, XLogP of 2.26, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(trifluoromethyl)pyrazole-1-carboxamide is sourced from PubChem (CID 2780397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).