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

• ChemBase ID: 277274
• Molecular Formular: C6H10Cl2N2
• Molecular Mass: 181.063
• Monoisotopic Mass: 180.02210369
• SMILES: n1[nH]cc(c1)CCCCl.Cl
• Canonical SMILES: ClCCCc1c[nH]nc1.Cl
• InChI: InChI=1S/C6H9ClN2.ClH/c7-3-1-2-6-4-8-9-5-6;/h4-5H,1-3H2,(H,8,9);1H
• InChIKey: DPUQUTUFHXKZFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686401
• PubChem SID: 164333184
• PubChem CID: 19068888

CALCULATED PROPERTIES

• Acid pKa: 15.655432
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5977312
• LogD (pH = 7.4): 1.5978997
• Log P: 1.5979018
• Molar Refractivity: 38.9683 cm^3
• Polarizability: 14.421957 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 1.281

Product Information

• Purity: 95%