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

C25H19F3N2O3S — CID 5469866

IUPAC(4Z)-4-benzylidene-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate
SMILESC[n+]1c(-c2ccccc2)cc2/c(=C\c3ccccc3)c3ccccc3n21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H19N2.CHF3O3S/c1-25-23(19-12-6-3-7-13-19)17-24-21(16-18-10-4-2-5-11-18)20-14-8-9-15-22(20)26(24)25;2-1(3,4)8(5,6)7/h2-17H,1H3;(H,5,6,7)/q+1;/p-1/b21-16-;
InChIKeyLHSILRBCRDZVTK-PLMZOXRSSA-M
MW484.50 g/mol
LogP4.18
Rot. Bonds2

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

(4Z)-4-benzylidene-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate (PubChem CID 5469866) has the molecular formula C25H19F3N2O3S and a molecular weight of 484.50 g/mol. Its IUPAC name is (4Z)-4-benzylidene-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4Z)-4-benzylidene-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate
PubChem CID5469866
Molecular FormulaC25H19F3N2O3S
Molecular Weight484.50 g/mol
Exact Mass484.11
IUPAC Name(4Z)-4-benzylidene-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate
SMILESC[n+]1c(-c2ccccc2)cc2/c(=C\c3ccccc3)c3ccccc3n21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H19N2.CHF3O3S/c1-25-23(19-12-6-3-7-13-19)17-24-21(16-18-10-4-2-5-11-18)20-14-8-9-15-22(20)26(24)25;2-1(3,4)8(5,6)7/h2-17H,1H3;(H,5,6,7)/q+1;/p-1/b21-16-;
InChIKeyLHSILRBCRDZVTK-PLMZOXRSSA-M
XLogP4.18
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-4-benzylidene-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate?
The IUPAC name of (4Z)-4-benzylidene-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate (CID 5469866) is (4Z)-4-benzylidene-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for (4Z)-4-benzylidene-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for (4Z)-4-benzylidene-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate is C[n+]1c(-c2ccccc2)cc2/c(=C\c3ccccc3)c3ccccc3n21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4Z)-4-benzylidene-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate?
The InChIKey is LHSILRBCRDZVTK-PLMZOXRSSA-M. The full InChI is InChI=1S/C24H19N2.CHF3O3S/c1-25-23(19-12-6-3-7-13-19)17-24-21(16-18-10-4-2-5-11-18)20-14-8-9-15-22(20)26(24)25;2-1(3,4)8(5,6)7/h2-17H,1H3;(H,5,6,7)/q+1;/p-1/b21-16-;.
What are the key properties of (4Z)-4-benzylidene-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate?
(4Z)-4-benzylidene-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate has a molecular weight of 484.50 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 5469866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).