tert-butyl 5-amino-4-cyano-1H-pyrazole-1-carboxylate

• ChemBase ID: 124398
• Molecular Formular: C9H12N4O2
• Molecular Mass: 208.21718
• Monoisotopic Mass: 208.09602564
• SMILES: n1(c(c(cn1)C#N)N)C(=O)OC(C)(C)C
• Canonical SMILES: N#Cc1cnn(c1N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H12N4O2/c1-9(2,3)15-8(14)13-7(11)6(4-10)5-12-13/h5H,11H2,1-3H3
• InChIKey: BAULGKJYCUDWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218751
• PubChem CID: 51043964

CALCULATED PROPERTIES

• Polar Surface Area: 93.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 18.178799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0369507
• LogD (pH = 7.4): 1.036951
• Log P: 1.036951
• Molar Refractivity: 54.1202 cm^3
• Polarizability: 20.139221 Å^3