ethyl 3,5-diamino-1H-pyrazole-4-carboxylate

• ChemBase ID: 65771
• Molecular Formular: C6H10N4O2
• Molecular Mass: 170.1692
• Monoisotopic Mass: 170.08037558
• SMILES: [nH]1nc(c(c1N)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1c(N)n[nH]c1N
• InChI: InChI=1S/C6H10N4O2/c1-2-12-6(11)3-4(7)9-10-5(3)8/h2H2,1H3,(H5,7,8,9,10)
• InChIKey: HRAWNPOJGRIJSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,5-diamino-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3,5-diamino-2H-pyrazole-4-carboxylate
• Synonyms: Ethyl 3,5-diamino-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 6825-71-4
• MDL Number: MFCD04070845
• PubChem SID: 162031510
• PubChem CID: 4126248

CALCULATED PROPERTIES

• Acid pKa: 12.670162
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9421515
• LogD (pH = 7.4): 0.96333224
• Log P: 0.96361136
• Molar Refractivity: 45.4869 cm^3
• Polarizability: 15.785368 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%