methyl 3-(2H-chromen-3-yl)-3-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)propanoate

• ChemBase ID: 227796
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: c1(C(C2=Cc3c(OC2)cccc3)CC(=O)OC)c(=O)[nH][nH]c1C
• Canonical SMILES: COC(=O)CC(c1c(C)[nH][nH]c1=O)C1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C17H18N2O4/c1-10-16(17(21)19-18-10)13(8-15(20)22-2)12-7-11-5-3-4-6-14(11)23-9-12/h3-7,13H,8-9H2,1-2H3,(H2,18,19,21)
• InChIKey: MPIDFWKIFYAAMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2H-chromen-3-yl)-3-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)propanoate
• IUPAC Traditional name: methyl 3-(2H-chromen-3-yl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate

Database IDs

• PubChem SID: 164283706
• PubChem CID: 71754916

CALCULATED PROPERTIES

• Acid pKa: 6.081051
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7549675
• LogD (pH = 7.4): -0.43865263
• Log P: 0.85981804
• Molar Refractivity: 96.6751 cm^3
• Polarizability: 32.5263 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds