4-amino-5-ethyl-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 812041
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: n1(nc(c(c1CC)N)C(=O)N)C
• Canonical SMILES: CCc1n(C)nc(c1N)C(=O)N
• InChI: InChI=1S/C7H12N4O/c1-3-4-5(8)6(7(9)12)10-11(4)2/h3,8H2,1-2H3,(H2,9,12)
• InChIKey: ZVVNGCZZXMLAOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-ethyl-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 4-amino-5-ethyl-1-methylpyrazole-3-carboxamide
• Synonyms: 4-AMINO-5-ETHYL-1-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID AMIDE

Database IDs

• CAS Number: 247583-80-8

CALCULATED PROPERTIES

• Acid pKa: 13.3881445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18075286
• LogD (pH = 7.4): 0.18075463
• Log P: 0.18075426
• Molar Refractivity: 58.0419 cm^3
• Polarizability: 16.538532 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%