3-formylphenyl 1-methyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 283437
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: c1(C(=O)Oc2cc(C=O)ccc2)n(ncc1)C
• Canonical SMILES: O=Cc1cccc(c1)OC(=O)c1ccnn1C
• InChI: InChI=1S/C12H10N2O3/c1-14-11(5-6-13-14)12(16)17-10-4-2-3-9(7-10)8-15/h2-8H,1H3
• InChIKey: ROSFYAOJYLQCGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formylphenyl 1-methyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: 3-formylphenyl 2-methylpyrazole-3-carboxylate
• Synonyms: 3-formylphenyl 1-methyl-1H-pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD02253757
• PubChem SID: 180668968
• PubChem CID: 4067656

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6950393
• LogD (pH = 7.4): 1.6950446
• Log P: 1.6950448
• Molar Refractivity: 73.2258 cm^3
• Polarizability: 22.98507 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.554

Product Information

• Purity: 95%