1-(3-chloropropyl)-4-methyl-1H-pyrazole

• ChemBase ID: 308693
• Molecular Formular: C7H11ClN2
• Molecular Mass: 158.62864
• Monoisotopic Mass: 158.06107604
• SMILES: n1n(cc(c1)C)CCCCl
• Canonical SMILES: Cc1cn(nc1)CCCCl
• InChI: InChI=1S/C7H11ClN2/c1-7-5-9-10(6-7)4-2-3-8/h5-6H,2-4H2,1H3
• InChIKey: ZFSYPAWNWJIMSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropropyl)-4-methyl-1H-pyrazole
• IUPAC Traditional name: 1-(3-chloropropyl)-4-methylpyrazole
• Synonyms: 1-(3-chloropropyl)-4-methyl-1H-pyrazole

Database IDs

• CAS Number: 1183348-53-9
• MDL Number: MFCD12800643

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6388528
• LogD (pH = 7.4): 1.6389753
• Log P: 1.6389768
• Molar Refractivity: 54.2113 cm^3
• Polarizability: 16.176876 Å^3
• Polar Surface Area: 17.82 Å^2