5-chloro-3-methyl-1-(2-methylpropyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 238882
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: n1(c(c(c(n1)C)C=O)Cl)CC(C)C
• Canonical SMILES: O=Cc1c(C)nn(c1Cl)CC(C)C
• InChI: InChI=1S/C9H13ClN2O/c1-6(2)4-12-9(10)8(5-13)7(3)11-12/h5-6H,4H2,1-3H3
• InChIKey: UOVSFOKWXPOGJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1-(2-methylpropyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbaldehyde
• Synonyms: 5-chloro-1-isobutyl-3-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD07310641
• PubChem SID: 164294792
• PubChem CID: 5015913

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8082498
• LogD (pH = 7.4): 1.8083358
• Log P: 1.8083369
• Molar Refractivity: 64.687 cm^3
• Polarizability: 20.03722 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 183°C
• Hydrophobicity(logP): 2.72

Product Information

• Purity: 95%