tert-butyl N-(1H-pyrazol-4-yl)carbamate

• ChemBase ID: 268191
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: C(=O)(Nc1c[nH]nc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1c[nH]nc1
• InChI: InChI=1S/C8H13N3O2/c1-8(2,3)13-7(12)11-6-4-9-10-5-6/h4-5H,1-3H3,(H,9,10)(H,11,12)
• InChIKey: PTVIULBFZPNHNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1H-pyrazol-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1H-pyrazol-4-yl)carbamate
• Synonyms: tert-butyl N-(1H-pyrazol-4-yl)carbamate; 1H-Pyrazol-4-yl-carbamic acid 1,1-dimethylethyl ester

Database IDs

• CAS Number: 130106-42-2
• MDL Number: MFCD12133944
• PubChem SID: 164324101
• PubChem CID: 21618462

CALCULATED PROPERTIES

• Acid pKa: 11.895293
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1883621
• LogD (pH = 7.4): 1.1883774
• Log P: 1.188391
• Molar Refractivity: 50.0376 cm^3
• Polarizability: 18.281359 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.585

Product Information

• Purity: 95%; 98%