6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(3-nitrophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

C28H24F3N5O3 — CID 23646174

About 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(3-nitrophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(3-nitrophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 23646174) has the molecular formula C28H24F3N5O3 and a molecular weight of 535.53 g/mol. Its IUPAC name is 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(3-nitrophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

• Compound Name: 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(3-nitrophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• PubChem CID: 23646174
• Molecular Formula: C28H24F3N5O3
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.18
• IUPAC Name: 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(3-nitrophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• SMILES: CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc([N+](=O)[O-])c4)c3C2=O)cc1
• InChI: InChI=1S/C28H24F3N5O3/c1-33(2)17-19-6-3-4-9-23(19)18-10-12-20(13-11-18)34-15-14-24-25(27(34)37)35(32-26(24)28(29,30)31)21-7-5-8-22(16-21)36(38)39/h3-13,16H,14-15,17H2,1-2H3
• InChIKey: OMIOARBFYCUIPP-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 84.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(3-nitrophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

The IUPAC name of 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(3-nitrophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 23646174) is 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(3-nitrophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

What is the SMILES notation for 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(3-nitrophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

The canonical SMILES for 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(3-nitrophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc([N+](=O)[O-])c4)c3C2=O)cc1.

What is the InChIKey of 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(3-nitrophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

The InChIKey is OMIOARBFYCUIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3/c1-33(2)17-19-6-3-4-9-23(19)18-10-12-20(13-11-18)34-15-14-24-25(27(34)37)35(32-26(24)28(29,30)31)21-7-5-8-22(16-21)36(38)39/h3-13,16H,14-15,17H2,1-2H3.

What are the key properties of 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(3-nitrophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(3-nitrophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 535.53 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(3-nitrophenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 23646174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).