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

• ChemBase ID: 40782
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: c1(c(n(nc1c1ccccc1)C)Cl)C=O
• Canonical SMILES: O=Cc1c(nn(c1Cl)C)c1ccccc1
• InChI: InChI=1S/C11H9ClN2O/c1-14-11(12)9(7-15)10(13-14)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: LIUUTPYWKXCVCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-3-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-1-methyl-3-phenylpyrazole-4-carbaldehyde
• Synonyms: 5-Chloro-1-methyl-3-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 883-38-5
• MDL Number: MFCD00244899
• PubChem SID: 162045545
• PubChem CID: 2763644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4657264
• LogD (pH = 7.4): 2.465739
• Log P: 2.4657393
• Molar Refractivity: 71.1155 cm^3
• Polarizability: 23.659023 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C; 62 - 64 °C; 62-64°C
• Hydrophobicity(logP): 2.826

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%