4-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid

• ChemBase ID: 14144
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: C1(N(N=C(C1)c1ccc(cc1)OC)C(=O)CCC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1=NN(C(C1)c1ccc(cc1)OC)C(=O)CCC(=O)O
• InChI: InChI=1S/C21H22N2O5/c1-27-16-7-3-14(4-8-16)18-13-19(15-5-9-17(28-2)10-6-15)23(22-18)20(24)11-12-21(25)26/h3-10,19H,11-13H2,1-2H3,(H,25,26)
• InChIKey: QEDYFXWEZZCDMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[3,5-bis(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl]-4-oxobutanoic acid
• Synonyms: 4-[3,5-Bis-(4-methoxy-phenyl)-4,5-dihydro-pyrazol-1-yl]-4-oxo-butyric acid

Database IDs

• MDL Number: MFCD02046134
• PubChem SID: 160977451
• PubChem CID: 2878943

CALCULATED PROPERTIES

• Acid pKa: 3.9344027
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8367196
• LogD (pH = 7.4): -0.7859251
• Log P: 2.4098837
• Molar Refractivity: 102.5233 cm^3
• Polarizability: 39.576416 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false