1-butyl-5-chloro-3-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 237934
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: c1(c(n(nc1C)CCCC)Cl)C=O
• Canonical SMILES: CCCCn1nc(c(c1Cl)C=O)C
• InChI: InChI=1S/C9H13ClN2O/c1-3-4-5-12-9(10)8(6-13)7(2)11-12/h6H,3-5H2,1-2H3
• InChIKey: AFKLPRXGBKYCOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-5-chloro-3-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-butyl-5-chloro-3-methylpyrazole-4-carbaldehyde
• Synonyms: 1-butyl-5-chloro-3-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD06688762
• PubChem SID: 164293844
• PubChem CID: 3747293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8878452
• LogD (pH = 7.4): 1.8879316
• Log P: 1.8879328
• Molar Refractivity: 64.8164 cm^3
• Polarizability: 20.03721 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.85

Product Information

• Purity: 95%