3-(chloromethyl)-5-phenyl-1H-pyrazole

• ChemBase ID: 243881
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: c1([nH]nc(c1)CCl)c1ccccc1
• Canonical SMILES: ClCc1cc([nH]n1)c1ccccc1
• InChI: InChI=1S/C10H9ClN2/c11-7-9-6-10(13-12-9)8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13)
• InChIKey: NFYSNSPOTLSWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-phenyl-1H-pyrazole
• IUPAC Traditional name: 3-(chloromethyl)-5-phenyl-1H-pyrazole
• Synonyms: 3-(chloromethyl)-5-phenyl-1H-pyrazole

Database IDs

• MDL Number: MFCD21234517
• PubChem SID: 164299791
• PubChem CID: 23249595

CALCULATED PROPERTIES

• Acid pKa: 13.333183
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.513322
• LogD (pH = 7.4): 2.513369
• Log P: 2.5133703
• Molar Refractivity: 54.1038 cm^3
• Polarizability: 21.740831 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.901

Product Information

• Purity: 95%