2-ethyl-8,10-difluoro-5-methyl-4-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene

C28H23F5N4+2 — CID 123361042

IUPAC2-ethyl-8,10-difluoro-5-methyl-4-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene
SMILESCCC12C=C(n3nc(C(F)(F)F)cc3-c3cccc[n+]3C)C1(C)c1cc(F)cc(F)c1-c1cccc[n+]12
InChIInChI=1S/C28H23F5N4/c1-4-27-16-24(37-22(15-23(34-37)28(31,32)33)20-9-5-7-11-35(20)3)26(27,2)18-13-17(29)14-19(30)25(18)21-10-6-8-12-36(21)27/h5-16H,4H2,1-3H3/q+2
InChIKeyXUHIQNNSISQQRL-UHFFFAOYSA-N
MW510.51 g/mol
LogP5.56
Rot. Bonds3

About 2-ethyl-8,10-difluoro-5-methyl-4-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene

2-ethyl-8,10-difluoro-5-methyl-4-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene (PubChem CID 123361042) has the molecular formula C28H23F5N4+2 and a molecular weight of 510.51 g/mol. Its IUPAC name is 2-ethyl-8,10-difluoro-5-methyl-4-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene.

Molecular Properties

Compound Name2-ethyl-8,10-difluoro-5-methyl-4-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene
PubChem CID123361042
Molecular FormulaC28H23F5N4+2
Molecular Weight510.51 g/mol
Exact Mass510.18
IUPAC Name2-ethyl-8,10-difluoro-5-methyl-4-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene
SMILESCCC12C=C(n3nc(C(F)(F)F)cc3-c3cccc[n+]3C)C1(C)c1cc(F)cc(F)c1-c1cccc[n+]12
InChIInChI=1S/C28H23F5N4/c1-4-27-16-24(37-22(15-23(34-37)28(31,32)33)20-9-5-7-11-35(20)3)26(27,2)18-13-17(29)14-19(30)25(18)21-10-6-8-12-36(21)27/h5-16H,4H2,1-3H3/q+2
InChIKeyXUHIQNNSISQQRL-UHFFFAOYSA-N
XLogP5.56
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-ethyl-8,10-difluoro-5-methyl-4-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-8,10-difluoro-5-methyl-4-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene?
The IUPAC name of 2-ethyl-8,10-difluoro-5-methyl-4-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene (CID 123361042) is 2-ethyl-8,10-difluoro-5-methyl-4-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene.
What is the SMILES notation for 2-ethyl-8,10-difluoro-5-methyl-4-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene?
The canonical SMILES for 2-ethyl-8,10-difluoro-5-methyl-4-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene is CCC12C=C(n3nc(C(F)(F)F)cc3-c3cccc[n+]3C)C1(C)c1cc(F)cc(F)c1-c1cccc[n+]12.
What is the InChIKey of 2-ethyl-8,10-difluoro-5-methyl-4-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene?
The InChIKey is XUHIQNNSISQQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F5N4/c1-4-27-16-24(37-22(15-23(34-37)28(31,32)33)20-9-5-7-11-35(20)3)26(27,2)18-13-17(29)14-19(30)25(18)21-10-6-8-12-36(21)27/h5-16H,4H2,1-3H3/q+2.
What are the key properties of 2-ethyl-8,10-difluoro-5-methyl-4-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene?
2-ethyl-8,10-difluoro-5-methyl-4-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene has a molecular weight of 510.51 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-8,10-difluoro-5-methyl-4-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene is sourced from PubChem (CID 123361042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).