methyl 5-chloro-4-formyl-1-phenyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 40256
• Molecular Formular: C12H9ClN2O3
• Molecular Mass: 264.66446
• Monoisotopic Mass: 264.03016984
• SMILES: c1(c(c(n(n1)c1ccccc1)Cl)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(c(c1C=O)Cl)c1ccccc1
• InChI: InChI=1S/C12H9ClN2O3/c1-18-12(17)10-9(7-16)11(13)15(14-10)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: WGZINYPKRLIJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-4-formyl-1-phenyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 5-chloro-4-formyl-1-phenylpyrazole-3-carboxylate
• Synonyms: Methyl 5-chloro-4-formyl-1-phenyl-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD01109226
• PubChem SID: 162045019
• PubChem CID: 737475

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2799492
• LogD (pH = 7.4): 2.2799492
• Log P: 2.2799492
• Molar Refractivity: 67.4629 cm^3
• Polarizability: 25.711323 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 126 °C; 123-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%