methyl 5-[(4-chlorophenyl)sulfanyl]-4-formyl-1-phenyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 40257
• Molecular Formular: C18H13ClN2O3S
• Molecular Mass: 372.82542
• Monoisotopic Mass: 372.03354097
• SMILES: c1(c(c(nn1c1ccccc1)C(=O)OC)C=O)Sc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)c1nn(c(c1C=O)Sc1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C18H13ClN2O3S/c1-24-18(23)16-15(11-22)17(25-14-9-7-12(19)8-10-14)21(20-16)13-5-3-2-4-6-13/h2-11H,1H3
• InChIKey: SLSUJBMKLUZTJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(4-chlorophenyl)sulfanyl]-4-formyl-1-phenyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 5-[(4-chlorophenyl)sulfanyl]-4-formyl-1-phenylpyrazole-3-carboxylate
• Synonyms: Methyl 5-[(4-chlorophenyl)sulfanyl]-4-formyl-1-phenyl-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD05021848
• PubChem SID: 162045020
• PubChem CID: 2763424

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.842979
• LogD (pH = 7.4): 4.842979
• Log P: 4.842979
• Molar Refractivity: 99.3992 cm^3
• Polarizability: 38.25141 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 112 °C; 109-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%