1-benzhydryl-4-hydroxy-5-methyl-3-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydropyrazolo[5,4-b]pyridin-6-one;3-phenylpropanal

C36H39F3N4O3 — CID 144892561

About 1-benzhydryl-4-hydroxy-5-methyl-3-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydropyrazolo[5,4-b]pyridin-6-one;3-phenylpropanal

1-benzhydryl-4-hydroxy-5-methyl-3-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydropyrazolo[5,4-b]pyridin-6-one;3-phenylpropanal (PubChem CID 144892561) has the molecular formula C36H39F3N4O3 and a molecular weight of 632.73 g/mol. Its IUPAC name is 1-benzhydryl-4-hydroxy-5-methyl-3-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydropyrazolo[5,4-b]pyridin-6-one;3-phenylpropanal.

Molecular Properties

• Compound Name: 1-benzhydryl-4-hydroxy-5-methyl-3-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydropyrazolo[5,4-b]pyridin-6-one;3-phenylpropanal
• PubChem CID: 144892561
• Molecular Formula: C36H39F3N4O3
• Molecular Weight: 632.73 g/mol
• Exact Mass: 632.30
• IUPAC Name: 1-benzhydryl-4-hydroxy-5-methyl-3-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydropyrazolo[5,4-b]pyridin-6-one;3-phenylpropanal
• SMILES: CC1C(=O)Nc2c(c(C3CCN(C)CC3)nn2C(c2ccccc2)c2ccccc2)C1(O)C(F)(F)F.O=CCCc1ccccc1
• InChI: InChI=1S/C27H29F3N4O2.C9H10O/c1-17-25(35)31-24-21(26(17,36)27(28,29)30)22(18-13-15-33(2)16-14-18)32-34(24)23(19-9-5-3-6-10-19)20-11-7-4-8-12-20;10-8-4-7-9-5-2-1-3-6-9/h3-12,17-18,23,36H,13-16H2,1-2H3,(H,31,35);1-3,5-6,8H,4,7H2
• InChIKey: ILHKXMCQEODNFY-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.73
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-hydroxy-5-methyl-3-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydropyrazolo[5,4-b]pyridin-6-one;3-phenylpropanal?

The IUPAC name of 1-benzhydryl-4-hydroxy-5-methyl-3-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydropyrazolo[5,4-b]pyridin-6-one;3-phenylpropanal (CID 144892561) is 1-benzhydryl-4-hydroxy-5-methyl-3-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydropyrazolo[5,4-b]pyridin-6-one;3-phenylpropanal.

What is the SMILES notation for 1-benzhydryl-4-hydroxy-5-methyl-3-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydropyrazolo[5,4-b]pyridin-6-one;3-phenylpropanal?

The canonical SMILES for 1-benzhydryl-4-hydroxy-5-methyl-3-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydropyrazolo[5,4-b]pyridin-6-one;3-phenylpropanal is CC1C(=O)Nc2c(c(C3CCN(C)CC3)nn2C(c2ccccc2)c2ccccc2)C1(O)C(F)(F)F.O=CCCc1ccccc1.

What is the InChIKey of 1-benzhydryl-4-hydroxy-5-methyl-3-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydropyrazolo[5,4-b]pyridin-6-one;3-phenylpropanal?

The InChIKey is ILHKXMCQEODNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2.C9H10O/c1-17-25(35)31-24-21(26(17,36)27(28,29)30)22(18-13-15-33(2)16-14-18)32-34(24)23(19-9-5-3-6-10-19)20-11-7-4-8-12-20;10-8-4-7-9-5-2-1-3-6-9/h3-12,17-18,23,36H,13-16H2,1-2H3,(H,31,35);1-3,5-6,8H,4,7H2.

What are the key properties of 1-benzhydryl-4-hydroxy-5-methyl-3-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydropyrazolo[5,4-b]pyridin-6-one;3-phenylpropanal?

1-benzhydryl-4-hydroxy-5-methyl-3-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydropyrazolo[5,4-b]pyridin-6-one;3-phenylpropanal has a molecular weight of 632.73 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzhydryl-4-hydroxy-5-methyl-3-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)-5,7-dihydropyrazolo[5,4-b]pyridin-6-one;3-phenylpropanal is sourced from PubChem (CID 144892561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).