1-(4-chlorobutyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 276322
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: c1(c(n(nc1C)CCCCCl)C)C=O
• Canonical SMILES: ClCCCCn1nc(c(c1C)C=O)C
• InChI: InChI=1S/C10H15ClN2O/c1-8-10(7-14)9(2)13(12-8)6-4-3-5-11/h7H,3-6H2,1-2H3
• InChIKey: UKLGDEMSIMZESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobutyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(4-chlorobutyl)-3,5-dimethylpyrazole-4-carbaldehyde
• Synonyms: 1-(4-chlorobutyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD19382138
• PubChem SID: 164332232
• PubChem CID: 54594132

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6856737
• LogD (pH = 7.4): 1.6863434
• Log P: 1.686352
• Molar Refractivity: 70.1399 cm^3
• Polarizability: 21.697613 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.835

Product Information

• Purity: 95%