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

• ChemBase ID: 264867
• Molecular Formular: C10H8ClFN2
• Molecular Mass: 210.6353232
• Monoisotopic Mass: 210.03600417
• SMILES: n1(nc(cc1)CCl)c1cc(F)ccc1
• Canonical SMILES: ClCc1ccn(n1)c1cccc(c1)F
• InChI: InChI=1S/C10H8ClFN2/c11-7-9-4-5-14(13-9)10-3-1-2-8(12)6-10/h1-6H,7H2
• InChIKey: ZUZKLQHXSMUHGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705657
• PubChem SID: 164320777
• PubChem CID: 47002309

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8704638
• LogD (pH = 7.4): 2.87048
• Log P: 2.8704803
• Molar Refractivity: 53.9808 cm^3
• Polarizability: 20.737602 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.987

Product Information

• Purity: 95%