phenyl N-(1H-pyrazol-4-yl)carbamate

• ChemBase ID: 272164
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: C(=O)(Nc1c[nH]nc1)Oc1ccccc1
• Canonical SMILES: O=C(Nc1c[nH]nc1)Oc1ccccc1
• InChI: InChI=1S/C10H9N3O2/c14-10(13-8-6-11-12-7-8)15-9-4-2-1-3-5-9/h1-7H,(H,11,12)(H,13,14)
• InChIKey: UMXACRORSCJJDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-(1H-pyrazol-4-yl)carbamate
• IUPAC Traditional name: phenyl N-(1H-pyrazol-4-yl)carbamate
• Synonyms: phenyl N-(1H-pyrazol-4-yl)carbamate

Database IDs

• MDL Number: MFCD12133963
• PubChem SID: 164328074
• PubChem CID: 43540512

CALCULATED PROPERTIES

• Acid pKa: 11.792273
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7923609
• LogD (pH = 7.4): 1.7923727
• Log P: 1.7923898
• Molar Refractivity: 56.0096 cm^3
• Polarizability: 20.461962 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): 2.007

Product Information

• Purity: 95%