4-(1H-indol-3-yl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 182006
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: c1(C2C(=O)NN=C2C)c[nH]c2c1cccc2
• Canonical SMILES: O=C1NN=C(C1c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C12H11N3O/c1-7-11(12(16)15-14-7)9-6-13-10-5-3-2-4-8(9)10/h2-6,11,13H,1H3,(H,15,16)
• InChIKey: WIUTWYYULFLKTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237916
• PubChem CID: 2841154

CALCULATED PROPERTIES

• Acid pKa: 11.716926
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4205741
• LogD (pH = 7.4): 1.4205992
• Log P: 1.4206184
• Molar Refractivity: 60.5742 cm^3
• Polarizability: 24.105307 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds