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

• ChemBase ID: 61069
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: c1(c([nH]nc1C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)[nH]nc1C
• InChI: InChI=1S/C6H9N3O2/c1-3-4(6(10)11-2)5(7)9-8-3/h1-2H3,(H3,7,8,9)
• InChIKey: CXAHIUONPHHSTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 109012-96-6
• MDL Number: MFCD20502915; MFCD09953592
• PubChem SID: 162026810
• PubChem CID: 13834975

CALCULATED PROPERTIES

• Acid pKa: 8.899846
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31874004
• LogD (pH = 7.4): 0.30940488
• Log P: 0.322642
• Molar Refractivity: 40.3159 cm^3
• Polarizability: 14.551088 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%