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

• ChemBase ID: 38061
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: c1(cc(n[nH]1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(n[nH]1)N
• InChI: InChI=1S/C6H9N3O2/c1-2-11-6(10)4-3-5(7)9-8-4/h3H,2H2,1H3,(H3,7,8,9)
• InChIKey: CPQKGGOPHDHAMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-1H-pyrazole-5-carboxylate; ethyl 5-amino-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-amino-2H-pyrazole-3-carboxylate; ethyl 5-amino-1H-pyrazole-3-carboxylate
• Synonyms: Ethyl 3-amino-1H-pyrazole-5-carboxylate; ethyl 5-amino-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 105434-90-0
• MDL Number: MFCD03468385; MFCD11215301
• PubChem SID: 161001368
• PubChem CID: 4321844

CALCULATED PROPERTIES

• Acid pKa: 9.817257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08389082
• LogD (pH = 7.4): 0.082312055
• Log P: 0.083930105
• Molar Refractivity: 40.101 cm^3
• Polarizability: 14.629774 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.663

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%