4-amino-N-butyl-3-ethyl-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide

C13H21F3N4O — CID 66124546

IUPAC4-amino-N-butyl-3-ethyl-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1c(N)c(CC)nn1C
InChIInChI=1S/C13H21F3N4O/c1-4-6-7-20(8-13(14,15)16)12(21)11-10(17)9(5-2)18-19(11)3/h4-8,17H2,1-3H3
InChIKeyXCJSYUGZDXGDFC-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.37
Rot. Bonds6

About 4-amino-N-butyl-3-ethyl-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide

4-amino-N-butyl-3-ethyl-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide (PubChem CID 66124546) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is 4-amino-N-butyl-3-ethyl-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-butyl-3-ethyl-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
PubChem CID66124546
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name4-amino-N-butyl-3-ethyl-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1c(N)c(CC)nn1C
InChIInChI=1S/C13H21F3N4O/c1-4-6-7-20(8-13(14,15)16)12(21)11-10(17)9(5-2)18-19(11)3/h4-8,17H2,1-3H3
InChIKeyXCJSYUGZDXGDFC-UHFFFAOYSA-N
XLogP2.37
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-butyl-3-ethyl-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-amino-N-butyl-3-ethyl-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide (CID 66124546) is 4-amino-N-butyl-3-ethyl-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-butyl-3-ethyl-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-amino-N-butyl-3-ethyl-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide is CCCCN(CC(F)(F)F)C(=O)c1c(N)c(CC)nn1C.
What is the InChIKey of 4-amino-N-butyl-3-ethyl-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide?
The InChIKey is XCJSYUGZDXGDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-4-6-7-20(8-13(14,15)16)12(21)11-10(17)9(5-2)18-19(11)3/h4-8,17H2,1-3H3.
What are the key properties of 4-amino-N-butyl-3-ethyl-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide?
4-amino-N-butyl-3-ethyl-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide has a molecular weight of 306.33 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-butyl-3-ethyl-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 66124546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).