benzyl N-(1H-pyrazol-5-yl)carbamate

• ChemBase ID: 274044
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(NC(=O)OCc2ccccc2)ccn[nH]1
• Canonical SMILES: O=C(Nc1ccn[nH]1)OCc1ccccc1
• InChI: InChI=1S/C11H11N3O2/c15-11(13-10-6-7-12-14-10)16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13,14,15)
• InChIKey: MPMXOEDZCABCNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(1H-pyrazol-5-yl)carbamate
• IUPAC Traditional name: benzyl N-(2H-pyrazol-3-yl)carbamate
• Synonyms: benzyl N-(1H-pyrazol-5-yl)carbamate

Database IDs

• MDL Number: MFCD14657404
• PubChem SID: 164329954
• PubChem CID: 52177679

CALCULATED PROPERTIES

• Acid pKa: 10.01933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9481044
• LogD (pH = 7.4): 1.9471779
• Log P: 1.9481955
• Molar Refractivity: 60.0979 cm^3
• Polarizability: 22.31433 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.975

Product Information

• Purity: 95%