(3-chlorophenyl)-[7-ethyl-2,5-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

C23H21ClF3N3O — CID 146480697

About (3-chlorophenyl)-[7-ethyl-2,5-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

(3-chlorophenyl)-[7-ethyl-2,5-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 146480697) has the molecular formula C23H21ClF3N3O and a molecular weight of 447.89 g/mol. Its IUPAC name is (3-chlorophenyl)-[7-ethyl-2,5-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

• Compound Name: (3-chlorophenyl)-[7-ethyl-2,5-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
• PubChem CID: 146480697
• Molecular Formula: C23H21ClF3N3O
• Molecular Weight: 447.89 g/mol
• Exact Mass: 447.13
• IUPAC Name: (3-chlorophenyl)-[7-ethyl-2,5-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
• SMILES: CCC1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CC(C)N1C(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C23H21ClF3N3O/c1-4-19-21-16(8-12(2)30(19)23(31)13-6-5-7-15(24)9-13)22(29(3)28-21)14-10-17(25)20(27)18(26)11-14/h5-7,9-12,19H,4,8H2,1-3H3
• InChIKey: SUKKOVISFKCPQU-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.89
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[7-ethyl-2,5-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?

The IUPAC name of (3-chlorophenyl)-[7-ethyl-2,5-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (CID 146480697) is (3-chlorophenyl)-[7-ethyl-2,5-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

What is the SMILES notation for (3-chlorophenyl)-[7-ethyl-2,5-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?

The canonical SMILES for (3-chlorophenyl)-[7-ethyl-2,5-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is CCC1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CC(C)N1C(=O)c1cccc(Cl)c1.

What is the InChIKey of (3-chlorophenyl)-[7-ethyl-2,5-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?

The InChIKey is SUKKOVISFKCPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O/c1-4-19-21-16(8-12(2)30(19)23(31)13-6-5-7-15(24)9-13)22(29(3)28-21)14-10-17(25)20(27)18(26)11-14/h5-7,9-12,19H,4,8H2,1-3H3.

What are the key properties of (3-chlorophenyl)-[7-ethyl-2,5-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?

(3-chlorophenyl)-[7-ethyl-2,5-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 447.89 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chlorophenyl)-[7-ethyl-2,5-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 146480697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).