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

• ChemBase ID: 43474
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: c1(cc([nH]n1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc([nH]n1)N
• InChI: InChI=1S/C5H7N3O2/c1-10-5(9)3-2-4(6)8-7-3/h2H,1H3,(H3,6,7,8)
• InChIKey: WUKSVVOCYHTIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-1H-pyrazole-3-carboxylate; methyl 3-amino-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 5-amino-1H-pyrazole-3-carboxylate; methyl 5-amino-2H-pyrazole-3-carboxylate
• Synonyms: Methyl 5-amino-1H-pyrazole-3-carboxylate; METHYL 3-AMINO-1H-PYRAZOLE-5-CARBOXYLATE

Database IDs

• CAS Number: 632365-54-9; 105434-90-0
• MDL Number: MFCD08063165; MFCD09991917
• PubChem SID: 162048237
• PubChem CID: 18445864

CALCULATED PROPERTIES

• Acid pKa: 9.822201
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.27291703
• LogD (pH = 7.4): -0.27447763
• Log P: -0.27287784
• Molar Refractivity: 35.3524 cm^3
• Polarizability: 12.812674 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 136 °C; 135-136°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%