tert-butyl 5-amino-3-methyl-1H-pyrazole-1-carboxylate

• ChemBase ID: 113017
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: n1(c(cc(n1)C)N)C(=O)OC(C)(C)C
• Canonical SMILES: Cc1nn(c(c1)N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H15N3O2/c1-6-5-7(10)12(11-6)8(13)14-9(2,3)4/h5H,10H2,1-4H3
• InChIKey: XMDRIBPTIGVLOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-amino-3-methyl-1H-pyrazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-amino-3-methylpyrazole-1-carboxylate
• Synonyms: tert-butyl 5-amino-3-methyl-1H-pyrazole-1-carboxylate

Database IDs

• CAS Number: 1065204-79-6
• MDL Number: MFCD11656647
• PubChem SID: 162097593
• PubChem CID: 56972293

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3122094
• LogD (pH = 7.4): 1.3122247
• Log P: 1.312225
• Molar Refractivity: 52.9901 cm^3
• Polarizability: 20.027216 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C; 137 - 139 °C
• Hydrophobicity(logP): 0.91

Safety Information

• Storage Condition: Under N2

Product Information

• Purity: >95%; 95%