5-(chloromethyl)-1-methyl-1H-pyrazole

• ChemBase ID: 245250
• Molecular Formular: C5H7ClN2
• Molecular Mass: 130.57548
• Monoisotopic Mass: 130.02977591
• SMILES: n1(c(ccn1)CCl)C
• Canonical SMILES: Cn1nccc1CCl
• InChI: InChI=1S/C5H7ClN2/c1-8-5(4-6)2-3-7-8/h2-3H,4H2,1H3
• InChIKey: DMALVWVARIVUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-methyl-1H-pyrazole
• IUPAC Traditional name: 5-(chloromethyl)-1-methylpyrazole
• Synonyms: 5-(chloromethyl)-1-methyl-1H-pyrazole

Database IDs

• CAS Number: 84547-63-7
• MDL Number: MFCD09701602
• PubChem SID: 164301160
• PubChem CID: 12845047

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9082437
• LogD (pH = 7.4): 0.9083478
• Log P: 0.9083491
• Molar Refractivity: 44.7058 cm^3
• Polarizability: 12.58909 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.819

Product Information

• Purity: 95%