benzyl N-(3-methyl-1H-pyrazol-5-yl)carbamate

• ChemBase ID: 815682
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: N(C(=O)OCc1ccccc1)c1[nH]nc(c1)C
• Canonical SMILES: O=C(Nc1[nH]nc(c1)C)OCc1ccccc1
• InChI: InChI=1S/C12H13N3O2/c1-9-7-11(15-14-9)13-12(16)17-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,13,14,15,16)
• InChIKey: RFTZNLAEQFIAGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 739365-99-2

CALCULATED PROPERTIES

• Acid pKa: 11.464116
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0789256
• LogD (pH = 7.4): 2.0795212
• Log P: 2.0795655
• Molar Refractivity: 64.6894 cm^3
• Polarizability: 24.071995 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%