1-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 275530
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: c1(c(n(nc1C)CCCl)C)C=O
• Canonical SMILES: ClCCn1nc(c(c1C)C=O)C
• InChI: InChI=1S/C8H11ClN2O/c1-6-8(5-12)7(2)11(10-6)4-3-9/h5H,3-4H2,1-2H3
• InChIKey: KSOQXSFYWPMPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbaldehyde
• Synonyms: 1-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD18917381
• PubChem SID: 164331440
• PubChem CID: 54593716

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1083683
• LogD (pH = 7.4): 1.1090212
• Log P: 1.1090295
• Molar Refractivity: 60.6299 cm^3
• Polarizability: 18.040369 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 1.127

Product Information

• Purity: 95%