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

• ChemBase ID: 124394
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: c1(c([nH]nc1C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)[nH]nc1C
• InChI: InChI=1S/C7H11N3O2/c1-3-12-7(11)5-4(2)9-10-6(5)8/h3H2,1-2H3,(H3,8,9,10)
• InChIKey: WOCMIZZYXHVSPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-3-methyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5-methyl-2H-pyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-3-methyl-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 23286-70-6
• MDL Number: MFCD01210846
• PubChem SID: 162218747
• PubChem CID: 683559

CALCULATED PROPERTIES

• Acid pKa: 11.494669
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6757217
• LogD (pH = 7.4): 0.67936873
• Log P: 0.67945
• Molar Refractivity: 45.0645 cm^3
• Polarizability: 16.37253 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.662

Product Information

• Purity: 95%