tert-butyl N-(1H-pyrazol-3-ylmethyl)carbamate

• ChemBase ID: 239180
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: n1c(cc[nH]1)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cc[nH]n1
• InChI: InChI=1S/C9H15N3O2/c1-9(2,3)14-8(13)10-6-7-4-5-11-12-7/h4-5H,6H2,1-3H3,(H,10,13)(H,11,12)
• InChIKey: JXNFVHMWICVPPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1H-pyrazol-3-ylmethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(1H-pyrazol-3-ylmethyl)carbamate
• Synonyms: tert-butyl N-(1H-pyrazol-3-ylmethyl)carbamate

Database IDs

• MDL Number: MFCD14617089
• PubChem SID: 164295090
• PubChem CID: 61283348

CALCULATED PROPERTIES

• Acid pKa: 13.75323
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9767088
• LogD (pH = 7.4): 0.9767666
• Log P: 0.97676754
• Molar Refractivity: 52.5696 cm^3
• Polarizability: 20.119173 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%