N-benzyl-6,7-dimethoxy-N,1-dimethyl-1H,4H-indeno[1,2-c]pyrazole-3-carboxamide

• ChemBase ID: 222108
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(c2c(n(n1)C)c1c(C2)cc(c(c1)OC)OC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COc1cc2c(cc1OC)Cc1c2n(C)nc1C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H23N3O3/c1-24(13-14-8-6-5-7-9-14)22(26)20-17-10-15-11-18(27-3)19(28-4)12-16(15)21(17)25(2)23-20/h5-9,11-12H,10,13H2,1-4H3
• InChIKey: FXAWJTRTSSCNPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6,7-dimethoxy-N,1-dimethyl-1H,4H-indeno[1,2-c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-benzyl-6,7-dimethoxy-N,1-dimethyl-4H-indeno[1,2-c]pyrazole-3-carboxamide

Database IDs

• PubChem SID: 164278018
• PubChem CID: 39377661

CALCULATED PROPERTIES

• Acid pKa: 7.757606
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1774604
• LogD (pH = 7.4): 3.0218844
• Log P: 3.179854
• Molar Refractivity: 119.6931 cm^3
• Polarizability: 42.022694 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds