methyl 1-(1,3-dimethyl-1H-pyrazol-4-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 200374
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(nn(c1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1NC(c2cn(nc2C)C)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H20N4O2/c1-10-13(9-22(2)21-10)17-16-12(8-15(20-17)18(23)24-3)11-6-4-5-7-14(11)19-16/h4-7,9,15,17,19-20H,8H2,1-3H3
• InChIKey: WRTBKTHQPYAHQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256284
• PubChem CID: 42648583

CALCULATED PROPERTIES

• Acid pKa: 15.182468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7516346
• LogD (pH = 7.4): 1.7693202
• Log P: 1.7695503
• Molar Refractivity: 101.9563 cm^3
• Polarizability: 36.214947 Å^3
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers & Rotamers
• Classification: Rare Derivatives of Natural Compounds