9-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-hydroxypropyl]-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

• ChemBase ID: 193699
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c12n(c3c(c1CCN(C2=O)C)cccc3)CC(Cn1nc(cc1C)C)O
• Canonical SMILES: OC(Cn1c2ccccc2c2c1C(=O)N(C)CC2)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H24N4O2/c1-13-10-14(2)24(21-13)12-15(25)11-23-18-7-5-4-6-16(18)17-8-9-22(3)20(26)19(17)23/h4-7,10,15,25H,8-9,11-12H2,1-3H3
• InChIKey: HTNQNCLPEJJKPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-hydroxypropyl]-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one
• IUPAC Traditional name: 9-[3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-2-methyl-3H,4H-pyrido[3,4-b]indol-1-one

Database IDs

• PubChem SID: 164249609
• PubChem CID: 4311675

CALCULATED PROPERTIES

• Acid pKa: 14.258352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4808489
• LogD (pH = 7.4): 1.4837068
• Log P: 1.4837434
• Molar Refractivity: 112.7962 cm^3
• Polarizability: 39.07114 Å^3
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds