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

C10H15F3N4O — CID 146680580

IUPAC3-amino-N-butyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCCCCNC(=O)c1cn(CC(F)(F)F)nc1N
InChIInChI=1S/C10H15F3N4O/c1-2-3-4-15-9(18)7-5-17(16-8(7)14)6-10(11,12)13/h5H,2-4,6H2,1H3,(H2,14,16)(H,15,18)
InChIKeyHNWMKOBULMBXCH-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.56
Rot. Bonds5

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

3-amino-N-butyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (PubChem CID 146680580) has the molecular formula C10H15F3N4O and a molecular weight of 264.25 g/mol. Its IUPAC name is 3-amino-N-butyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-butyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
PubChem CID146680580
Molecular FormulaC10H15F3N4O
Molecular Weight264.25 g/mol
Exact Mass264.12
IUPAC Name3-amino-N-butyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCCCCNC(=O)c1cn(CC(F)(F)F)nc1N
InChIInChI=1S/C10H15F3N4O/c1-2-3-4-15-9(18)7-5-17(16-8(7)14)6-10(11,12)13/h5H,2-4,6H2,1H3,(H2,14,16)(H,15,18)
InChIKeyHNWMKOBULMBXCH-UHFFFAOYSA-N
XLogP1.56
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 146680574
3-amino-N-butan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 146680579
3-amino-N-ethyl-N-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 146680585
3-amino-N-ethyl-1-propylpyrazole-4-carboxamide
CID 146680638
3-chloro-N-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 170255025
5-amino-N-butyl-1-methylpyrazole-4-carboxamide
CID 80503275
5-amino-N-butyl-2-fluorobenzamide
CID 43510823
1-(2,2,2-trifluoroethyl)pyrazole-3,4-diamine
CID 66509522
methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate;hydrochloride
CID 146155798
N-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480290
3-amino-N-butyl-1-(2-fluoroethyl)-N-methylpyrazole-4-carboxamide
CID 146680632
3-amino-N-butyl-2,5-difluorobenzamide
CID 107120407

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-butyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The IUPAC name of 3-amino-N-butyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (CID 146680580) is 3-amino-N-butyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-butyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The canonical SMILES for 3-amino-N-butyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is CCCCNC(=O)c1cn(CC(F)(F)F)nc1N.
What is the InChIKey of 3-amino-N-butyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The InChIKey is HNWMKOBULMBXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O/c1-2-3-4-15-9(18)7-5-17(16-8(7)14)6-10(11,12)13/h5H,2-4,6H2,1H3,(H2,14,16)(H,15,18).
What are the key properties of 3-amino-N-butyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
3-amino-N-butyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide has a molecular weight of 264.25 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-butyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 146680580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).