(4Z)-1-methyl-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate

C25H18F3N3O5S — CID 5469864

IUPAC(4Z)-1-methyl-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate
SMILESC[n+]1c(-c2ccccc2)cc2/c(=C\c3ccc([N+](=O)[O-])cc3)c3ccccc3n21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H18N3O2.CHF3O3S/c1-25-23(18-7-3-2-4-8-18)16-24-21(20-9-5-6-10-22(20)26(24)25)15-17-11-13-19(14-12-17)27(28)29;2-1(3,4)8(5,6)7/h2-16H,1H3;(H,5,6,7)/q+1;/p-1/b21-15-;
InChIKeyRRILKACDATXKOV-XGRJIHFXSA-M
MW529.50 g/mol
LogP4.09
Rot. Bonds3

About (4Z)-1-methyl-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate

(4Z)-1-methyl-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate (PubChem CID 5469864) has the molecular formula C25H18F3N3O5S and a molecular weight of 529.50 g/mol. Its IUPAC name is (4Z)-1-methyl-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4Z)-1-methyl-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate
PubChem CID5469864
Molecular FormulaC25H18F3N3O5S
Molecular Weight529.50 g/mol
Exact Mass529.09
IUPAC Name(4Z)-1-methyl-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate
SMILESC[n+]1c(-c2ccccc2)cc2/c(=C\c3ccc([N+](=O)[O-])cc3)c3ccccc3n21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H18N3O2.CHF3O3S/c1-25-23(18-7-3-2-4-8-18)16-24-21(20-9-5-6-10-22(20)26(24)25)15-17-11-13-19(14-12-17)27(28)29;2-1(3,4)8(5,6)7/h2-16H,1H3;(H,5,6,7)/q+1;/p-1/b21-15-;
InChIKeyRRILKACDATXKOV-XGRJIHFXSA-M
XLogP4.09
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.50
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-1-methyl-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate?
The IUPAC name of (4Z)-1-methyl-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate (CID 5469864) is (4Z)-1-methyl-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for (4Z)-1-methyl-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for (4Z)-1-methyl-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate is C[n+]1c(-c2ccccc2)cc2/c(=C\c3ccc([N+](=O)[O-])cc3)c3ccccc3n21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4Z)-1-methyl-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate?
The InChIKey is RRILKACDATXKOV-XGRJIHFXSA-M. The full InChI is InChI=1S/C24H18N3O2.CHF3O3S/c1-25-23(18-7-3-2-4-8-18)16-24-21(20-9-5-6-10-22(20)26(24)25)15-17-11-13-19(14-12-17)27(28)29;2-1(3,4)8(5,6)7/h2-16H,1H3;(H,5,6,7)/q+1;/p-1/b21-15-;.
What are the key properties of (4Z)-1-methyl-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate?
(4Z)-1-methyl-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate has a molecular weight of 529.50 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-methyl-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 5469864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).