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

• ChemBase ID: 124483
• Molecular Formular: C6H6N4O2
• Molecular Mass: 166.13744
• Monoisotopic Mass: 166.04907545
• SMILES: n1(c(c(cn1)C#N)N)C(=O)OC
• Canonical SMILES: COC(=O)n1ncc(c1N)C#N
• InChI: InChI=1S/C6H6N4O2/c1-12-6(11)10-5(8)4(2-7)3-9-10/h3H,8H2,1H3
• InChIKey: BCAGGGNPYWRFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-4-cyano-1H-pyrazole-1-carboxylate
• IUPAC Traditional name: methyl 5-amino-4-cyanopyrazole-1-carboxylate
• Synonyms: methyl 5-amino-4-cyano-1H-pyrazole-1-carboxylate

Database IDs

• PubChem SID: 162218836
• PubChem CID: 4772908

CALCULATED PROPERTIES

• Acid pKa: 18.179218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.017008996
• LogD (pH = 7.4): -0.017008707
• Log P: -0.017008703
• Molar Refractivity: 40.3146 cm^3
• Polarizability: 14.6830845 Å^3
• Polar Surface Area: 93.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true