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

• ChemBase ID: 57631
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: [nH]1c(c(cn1)C(=O)OC)N
• Canonical SMILES: COC(=O)c1cn[nH]c1N
• InChI: InChI=1S/C5H7N3O2/c1-10-5(9)3-2-7-8-4(3)6/h2H,1H3,(H3,6,7,8)
• InChIKey: KGQFAPZUQKYADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-1H-pyrazole-4-carboxylate; methyl 3-amino-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: methyl 3-amino-2H-pyrazole-4-carboxylate; methyl 3-amino-1H-pyrazole-4-carboxylate
• Synonyms: Methyl 3-aminopyrazole-4-carboxylate; Methyl 5-amino-1H-pyrazole-4-carboxylate; 3-Amino-1H-pyrazole-4-carboxylic Acid Methyl Ester; 3-Aminopyrazole-4-carboxylic Acid Methyl Ester; Methyl 3-Aminopyrazole-4-carboxylate; Methyl 5-Amino-4-pyrazolecarboxylate; NSC 117628

Database IDs

• CAS Number: 29097-00-5
• MDL Number: MFCD03990487; MFCD02936636
• PubChem SID: 162062394
• PubChem CID: 272904

CALCULATED PROPERTIES

• Acid pKa: 8.435642
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19042185
• LogD (pH = 7.4): 0.15397368
• Log P: 0.19127183
• Molar Refractivity: 35.7244 cm^3
• Polarizability: 12.80832 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: 95+%; 98%

DETAILS

Toronto Research Chemicals - M287010

A 5-membered heterocyclic amines used in the derivatization of azo dyes.