5-amino-3-methoxy-1H-pyrazole-4-carboxamide

• ChemBase ID: 255855
• Molecular Formular: C5H8N4O2
• Molecular Mass: 156.14262
• Monoisotopic Mass: 156.06472552
• SMILES: c1(c([nH]nc1OC)N)C(=O)N
• Canonical SMILES: COc1n[nH]c(c1C(=O)N)N
• InChI: InChI=1S/C5H8N4O2/c1-11-5-2(4(7)10)3(6)8-9-5/h1H3,(H2,7,10)(H3,6,8,9)
• InChIKey: IYCFIZNNSUHJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-methoxy-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-amino-5-methoxy-2H-pyrazole-4-carboxamide
• Synonyms: 5-amino-3-methoxy-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD09702271
• PubChem SID: 164311765
• PubChem CID: 14606882

CALCULATED PROPERTIES

• Acid pKa: 11.206367
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.52484334
• LogD (pH = 7.4): -0.5248331
• Log P: -0.5247786
• Molar Refractivity: 39.5542 cm^3
• Polarizability: 13.78933 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.751

Product Information

• Purity: 95%