3-(chloromethyl)-1-phenyl-1H-pyrazole

• ChemBase ID: 264270
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: n1(nc(cc1)CCl)c1ccccc1
• Canonical SMILES: ClCc1ccn(n1)c1ccccc1
• InChI: InChI=1S/C10H9ClN2/c11-8-9-6-7-13(12-9)10-4-2-1-3-5-10/h1-7H,8H2
• InChIKey: VGIYEGYNFYXGDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 3-(chloromethyl)-1-phenylpyrazole
• Synonyms: 3-(chloromethyl)-1-phenyl-1H-pyrazole

Database IDs

• MDL Number: MFCD14705594
• PubChem SID: 164320180
• PubChem CID: 47002185

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.727762
• LogD (pH = 7.4): 2.7277782
• Log P: 2.7277782
• Molar Refractivity: 53.7644 cm^3
• Polarizability: 21.058952 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.758

Product Information

• Purity: 95%