1-benzyl-1H-pyrazole

• ChemBase ID: 252327
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: n1(nccc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C10H10N2/c1-2-5-10(6-3-1)9-12-8-4-7-11-12/h1-8H,9H2
• InChIKey: AKQAJYLKBCWJBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrazole
• IUPAC Traditional name: pyrazole,1-benzyl
• Synonyms: 1-benzyl-1H-pyrazole

Database IDs

• CAS Number: 10199-67-4
• MDL Number: MFCD00462231
• PubChem SID: 164308237
• PubChem CID: 3546441

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1254559
• LogD (pH = 7.4): 2.1255774
• Log P: 2.1255789
• Molar Refractivity: 59.574 cm^3
• Polarizability: 18.505608 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.025

Product Information

• Purity: 95%; 97%