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

• ChemBase ID: 268573
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: c1(c[nH]nc1)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1c[nH]nc1
• InChI: InChI=1S/C9H15N3O2/c1-9(2,3)14-8(13)10-4-7-5-11-12-6-7/h5-6H,4H2,1-3H3,(H,10,13)(H,11,12)
• InChIKey: QHQQGFZVUMTRDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1H-pyrazol-4-ylmethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(1H-pyrazol-4-ylmethyl)carbamate
• Synonyms: tert-butyl N-(1H-pyrazol-4-ylmethyl)carbamate

Database IDs

• MDL Number: MFCD12820298
• PubChem SID: 164324483
• PubChem CID: 47003356

CALCULATED PROPERTIES

• Acid pKa: 13.908164
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8951842
• LogD (pH = 7.4): 0.89529413
• Log P: 0.8952956
• Molar Refractivity: 53.0918 cm^3
• Polarizability: 20.118303 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.946

Product Information

• Purity: 95%