3-(chloromethyl)-1-(pentan-3-yl)-1H-pyrazole

• ChemBase ID: 278470
• Molecular Formular: C9H15ClN2
• Molecular Mass: 186.6818
• Monoisotopic Mass: 186.09237617
• SMILES: n1n(ccc1CCl)C(CC)CC
• Canonical SMILES: CCC(n1ccc(n1)CCl)CC
• InChI: InChI=1S/C9H15ClN2/c1-3-9(4-2)12-6-5-8(7-10)11-12/h5-6,9H,3-4,7H2,1-2H3
• InChIKey: KCHJDAKWYFDXAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22421924
• PubChem SID: 164334380
• PubChem CID: 71758759

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8882113
• LogD (pH = 7.4): 2.8882473
• Log P: 2.8882477
• Molar Refractivity: 62.5215 cm^3
• Polarizability: 19.922327 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.715

Product Information

• Purity: 95%