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

• ChemBase ID: 276217
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: c1(c(n(nc1C)CCCCl)C)C=O
• Canonical SMILES: ClCCCn1nc(c(c1C)C=O)C
• InChI: InChI=1S/C9H13ClN2O/c1-7-9(6-13)8(2)12(11-7)5-3-4-10/h6H,3-5H2,1-2H3
• InChIKey: WMEIQUKZSZXOKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382086
• PubChem SID: 164332127
• PubChem CID: 54594068

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1683116
• LogD (pH = 7.4): 1.1689807
• Log P: 1.1689893
• Molar Refractivity: 65.4953 cm^3
• Polarizability: 19.867418 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.456

Product Information

• Purity: 95%