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

• ChemBase ID: 259732
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: c1(c(n(nc1C(C)C)C)Cl)C=O
• Canonical SMILES: O=Cc1c(nn(c1Cl)C)C(C)C
• InChI: InChI=1S/C8H11ClN2O/c1-5(2)7-6(4-12)8(9)11(3)10-7/h4-5H,1-3H3
• InChIKey: UKQGPFHWTAMXCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-3-isopropyl-1-methylpyrazole-4-carbaldehyde
• Synonyms: 5-chloro-1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD11185414
• PubChem SID: 164315642
• PubChem CID: 23337905

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8074976
• LogD (pH = 7.4): 1.8075551
• Log P: 1.8075558
• Molar Refractivity: 60.1442 cm^3
• Polarizability: 18.20753 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.191

Product Information

• Purity: 95%