5-[7-(2,3-dimethylbut-3-en-2-yl)-2-phenyl-5-(trifluoromethyl)pyrazolo[4,3-b]pyridin-3-yl]-1,3-dihydrobenzimidazol-2-one

C26H22F3N5O — CID 142337607

About 5-[7-(2,3-dimethylbut-3-en-2-yl)-2-phenyl-5-(trifluoromethyl)pyrazolo[4,3-b]pyridin-3-yl]-1,3-dihydrobenzimidazol-2-one

5-[7-(2,3-dimethylbut-3-en-2-yl)-2-phenyl-5-(trifluoromethyl)pyrazolo[4,3-b]pyridin-3-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 142337607) has the molecular formula C26H22F3N5O and a molecular weight of 477.49 g/mol. Its IUPAC name is 5-[7-(2,3-dimethylbut-3-en-2-yl)-2-phenyl-5-(trifluoromethyl)pyrazolo[4,3-b]pyridin-3-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[7-(2,3-dimethylbut-3-en-2-yl)-2-phenyl-5-(trifluoromethyl)pyrazolo[4,3-b]pyridin-3-yl]-1,3-dihydrobenzimidazol-2-one
• PubChem CID: 142337607
• Molecular Formula: C26H22F3N5O
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.18
• IUPAC Name: 5-[7-(2,3-dimethylbut-3-en-2-yl)-2-phenyl-5-(trifluoromethyl)pyrazolo[4,3-b]pyridin-3-yl]-1,3-dihydrobenzimidazol-2-one
• SMILES: C=C(C)C(C)(C)c1cc(C(F)(F)F)nc2c(-c3ccc4[nH]c(=O)[nH]c4c3)n(-c3ccccc3)nc12
• InChI: InChI=1S/C26H22F3N5O/c1-14(2)25(3,4)17-13-20(26(27,28)29)32-22-21(17)33-34(16-8-6-5-7-9-16)23(22)15-10-11-18-19(12-15)31-24(35)30-18/h5-13H,1H2,2-4H3,(H2,30,31,35)
• InChIKey: OPNHLTSCPMQPBA-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 79.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-(2,3-dimethylbut-3-en-2-yl)-2-phenyl-5-(trifluoromethyl)pyrazolo[4,3-b]pyridin-3-yl]-1,3-dihydrobenzimidazol-2-one?

The IUPAC name of 5-[7-(2,3-dimethylbut-3-en-2-yl)-2-phenyl-5-(trifluoromethyl)pyrazolo[4,3-b]pyridin-3-yl]-1,3-dihydrobenzimidazol-2-one (CID 142337607) is 5-[7-(2,3-dimethylbut-3-en-2-yl)-2-phenyl-5-(trifluoromethyl)pyrazolo[4,3-b]pyridin-3-yl]-1,3-dihydrobenzimidazol-2-one.

What is the SMILES notation for 5-[7-(2,3-dimethylbut-3-en-2-yl)-2-phenyl-5-(trifluoromethyl)pyrazolo[4,3-b]pyridin-3-yl]-1,3-dihydrobenzimidazol-2-one?

The canonical SMILES for 5-[7-(2,3-dimethylbut-3-en-2-yl)-2-phenyl-5-(trifluoromethyl)pyrazolo[4,3-b]pyridin-3-yl]-1,3-dihydrobenzimidazol-2-one is C=C(C)C(C)(C)c1cc(C(F)(F)F)nc2c(-c3ccc4[nH]c(=O)[nH]c4c3)n(-c3ccccc3)nc12.

What is the InChIKey of 5-[7-(2,3-dimethylbut-3-en-2-yl)-2-phenyl-5-(trifluoromethyl)pyrazolo[4,3-b]pyridin-3-yl]-1,3-dihydrobenzimidazol-2-one?

The InChIKey is OPNHLTSCPMQPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O/c1-14(2)25(3,4)17-13-20(26(27,28)29)32-22-21(17)33-34(16-8-6-5-7-9-16)23(22)15-10-11-18-19(12-15)31-24(35)30-18/h5-13H,1H2,2-4H3,(H2,30,31,35).

What are the key properties of 5-[7-(2,3-dimethylbut-3-en-2-yl)-2-phenyl-5-(trifluoromethyl)pyrazolo[4,3-b]pyridin-3-yl]-1,3-dihydrobenzimidazol-2-one?

5-[7-(2,3-dimethylbut-3-en-2-yl)-2-phenyl-5-(trifluoromethyl)pyrazolo[4,3-b]pyridin-3-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 477.49 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(2,3-dimethylbut-3-en-2-yl)-2-phenyl-5-(trifluoromethyl)pyrazolo[4,3-b]pyridin-3-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 142337607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).