(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium-6-ol;trifluoromethanesulfonate

C27H24F3N3O4S — CID 53298604

About (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium-6-ol;trifluoromethanesulfonate

(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium-6-ol;trifluoromethanesulfonate (PubChem CID 53298604) has the molecular formula C27H24F3N3O4S and a molecular weight of 543.57 g/mol. Its IUPAC name is (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium-6-ol;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium-6-ol;trifluoromethanesulfonate
• PubChem CID: 53298604
• Molecular Formula: C27H24F3N3O4S
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.14
• IUPAC Name: (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium-6-ol;trifluoromethanesulfonate
• SMILES: CN(C)c1ccc(/C=c2\c3cc(O)ccc3n3c2cc(-c2ccccc2)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C26H23N3O.CHF3O3S/c1-27(2)20-11-9-18(10-12-20)15-22-23-16-21(30)13-14-24(23)29-26(22)17-25(28(29)3)19-7-5-4-6-8-19;2-1(3,4)8(5,6)7/h4-17H,1-3H3;(H,5,6,7)
• InChIKey: FCWQEEIPUGZKHR-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium-6-ol;trifluoromethanesulfonate?

The IUPAC name of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium-6-ol;trifluoromethanesulfonate (CID 53298604) is (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium-6-ol;trifluoromethanesulfonate.

What is the SMILES notation for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium-6-ol;trifluoromethanesulfonate?

The canonical SMILES for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium-6-ol;trifluoromethanesulfonate is CN(C)c1ccc(/C=c2\c3cc(O)ccc3n3c2cc(-c2ccccc2)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium-6-ol;trifluoromethanesulfonate?

The InChIKey is FCWQEEIPUGZKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O.CHF3O3S/c1-27(2)20-11-9-18(10-12-20)15-22-23-16-21(30)13-14-24(23)29-26(22)17-25(28(29)3)19-7-5-4-6-8-19;2-1(3,4)8(5,6)7/h4-17H,1-3H3;(H,5,6,7).

What are the key properties of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium-6-ol;trifluoromethanesulfonate?

(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium-6-ol;trifluoromethanesulfonate has a molecular weight of 543.57 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium-6-ol;trifluoromethanesulfonate is sourced from PubChem (CID 53298604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).