tert-butyl 3-amino-1H-pyrazole-1-carboxylate

• ChemBase ID: 272945
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: n1(nc(cc1)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(n1ccc(n1)N)OC(C)(C)C
• InChI: InChI=1S/C8H13N3O2/c1-8(2,3)13-7(12)11-5-4-6(9)10-11/h4-5H,1-3H3,(H2,9,10)
• InChIKey: SLWKHFGJHAEQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-1H-pyrazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-aminopyrazole-1-carboxylate
• Synonyms: tert-butyl 3-amino-1H-pyrazole-1-carboxylate

Database IDs

• MDL Number: MFCD13194910
• PubChem SID: 164328855
• PubChem CID: 51358380

CALCULATED PROPERTIES

• Acid pKa: 19.78053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0360199
• LogD (pH = 7.4): 1.0360212
• Log P: 1.0360212
• Molar Refractivity: 49.4588 cm^3
• Polarizability: 18.269562 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.641

Product Information

• Purity: 95%