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

• ChemBase ID: 28560
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: c1(c(cn[nH]1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)cn[nH]1
• InChI: InChI=1S/C5H7N3O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,6H2,1H3,(H,7,8)
• InChIKey: UYWFTIKDUFKYJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-1H-pyrazole-5-carboxylate; methyl 4-amino-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-amino-2H-pyrazole-3-carboxylate; methyl 4-amino-1H-pyrazole-3-carboxylate
• Synonyms: Methyl 4-amino-1H-pyrazole-5-carboxylate; METHYL 4-AMINO-1H-PYRAZOLE-3-CARBOXYLATE

Database IDs

• CAS Number: 360056-45-7
• MDL Number: MFCD09953571
• PubChem SID: 160991867
• PubChem CID: 723083

CALCULATED PROPERTIES

• Acid pKa: 16.051165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28783098
• LogD (pH = 7.4): 0.28783113
• Log P: 0.28783116
• Molar Refractivity: 36.0991 cm^3
• Polarizability: 12.815343 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%