1-(3-chloropropyl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 261545
• Molecular Formular: C8H13ClN2
• Molecular Mass: 172.65522
• Monoisotopic Mass: 172.07672611
• SMILES: n1n(c(cc1C)C)CCCCl
• Canonical SMILES: Cc1cc(nn1CCCCl)C
• InChI: InChI=1S/C8H13ClN2/c1-7-6-8(2)11(10-7)5-3-4-9/h6H,3-5H2,1-2H3
• InChIKey: USEWLLRGTYJHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropropyl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-(3-chloropropyl)-3,5-dimethylpyrazole
• Synonyms: 1-(3-chloropropyl)-3,5-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD09733885
• PubChem SID: 164317455
• PubChem CID: 12886825

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4534273
• LogD (pH = 7.4): 1.4564483
• Log P: 1.4564869
• Molar Refractivity: 58.9113 cm^3
• Polarizability: 17.93182 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.716

Product Information

• Purity: 95%