benzyl N-(1H-pyrazol-4-ylmethyl)carbamate

• ChemBase ID: 235257
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c1(c[nH]nc1)CNC(=O)OCc1ccccc1
• Canonical SMILES: O=C(NCc1c[nH]nc1)OCc1ccccc1
• InChI: InChI=1S/C12H13N3O2/c16-12(13-6-11-7-14-15-8-11)17-9-10-4-2-1-3-5-10/h1-5,7-8H,6,9H2,(H,13,16)(H,14,15)
• InChIKey: HZKHNGNFIGEGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12850715
• PubChem SID: 164291167
• PubChem CID: 60999921

CALCULATED PROPERTIES

• Acid pKa: 13.85315
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5656977
• LogD (pH = 7.4): 1.5658076
• Log P: 1.5658091
• Molar Refractivity: 63.8988 cm^3
• Polarizability: 24.157234 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.197

Product Information

• Purity: 95%