6-(3-ethylphenyl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-a]pyrazin-5-ium

C24H22F3N2+ — CID 91140863

IUPAC6-(3-ethylphenyl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-a]pyrazin-5-ium
SMILESCCc1cccc(C2=CC=C3C(Cc4cccc(C(F)(F)F)c4)=NC=C[N+]32C)c1
InChIInChI=1S/C24H22F3N2/c1-3-17-6-4-8-19(14-17)22-10-11-23-21(28-12-13-29(22,23)2)16-18-7-5-9-20(15-18)24(25,26)27/h4-15H,3,16H2,1-2H3/q+1
InChIKeyOMNZAJAMAAWVTP-UHFFFAOYSA-N
MW395.45 g/mol
LogP6.12
Rot. Bonds4

About 6-(3-ethylphenyl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-a]pyrazin-5-ium

6-(3-ethylphenyl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-a]pyrazin-5-ium (PubChem CID 91140863) has the molecular formula C24H22F3N2+ and a molecular weight of 395.45 g/mol. Its IUPAC name is 6-(3-ethylphenyl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-a]pyrazin-5-ium.

Molecular Properties

Compound Name6-(3-ethylphenyl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-a]pyrazin-5-ium
PubChem CID91140863
Molecular FormulaC24H22F3N2+
Molecular Weight395.45 g/mol
Exact Mass395.17
IUPAC Name6-(3-ethylphenyl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-a]pyrazin-5-ium
SMILESCCc1cccc(C2=CC=C3C(Cc4cccc(C(F)(F)F)c4)=NC=C[N+]32C)c1
InChIInChI=1S/C24H22F3N2/c1-3-17-6-4-8-19(14-17)22-10-11-23-21(28-12-13-29(22,23)2)16-18-7-5-9-20(15-18)24(25,26)27/h4-15H,3,16H2,1-2H3/q+1
InChIKeyOMNZAJAMAAWVTP-UHFFFAOYSA-N
XLogP6.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.45
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(Benzylimino)-1,4-dihydro-1-(2-methylbenzyl)pyridine
CID 570449
3-Benzyl-5-[3,5-bis(trifluoromethyl)phenyl]-2,4-dihydroimidazole
CID 138964699
(7E)-7-benzylidene-5-methyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
CID 12483971
(7E)-7-benzylidene-5-butyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
CID 21391095
(3,4-Difluorobenzyl)-[1-(3,4-difluorobenzyl)-1H-pyridin-4-ylidene]amine
CID 24798013
(3-Trifluoromethylbenzyl)-[1-(3-trifluoromethylbenzyl)-1H-pyridin-4-ylidene]amine
CID 24984379
7-Benzylidene-5-methyl-3-phenyl-2-(2,2,2-trifluoroethyl)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
CID 53702985
5-butyl-3,3a,4,5,6,7-hexahydro-3-phenyl-7-(phenylmethylene)-2-(2,2,2-trifluoroethyl)-2H-pyrazolo[4,3-c]pyridine
CID 53968227
1-[3-methyl-5-(trifluoromethyl)phenyl]-N-(1-phenylethyl)pentan-1-imine
CID 58900712
1-[3-methyl-5-(trifluoromethyl)phenyl]-N-(1-phenylethyl)ethanimine
CID 58900724
1-[3-methyl-5-(trifluoromethyl)phenyl]-N-[(1S)-1-phenylethyl]ethanimine
CID 59906763
N-benzyl-2,2,2-trifluoro-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]ethanamine
CID 67230954

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylphenyl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-a]pyrazin-5-ium?
The IUPAC name of 6-(3-ethylphenyl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-a]pyrazin-5-ium (CID 91140863) is 6-(3-ethylphenyl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-a]pyrazin-5-ium.
What is the SMILES notation for 6-(3-ethylphenyl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-a]pyrazin-5-ium?
The canonical SMILES for 6-(3-ethylphenyl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-a]pyrazin-5-ium is CCc1cccc(C2=CC=C3C(Cc4cccc(C(F)(F)F)c4)=NC=C[N+]32C)c1.
What is the InChIKey of 6-(3-ethylphenyl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-a]pyrazin-5-ium?
The InChIKey is OMNZAJAMAAWVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N2/c1-3-17-6-4-8-19(14-17)22-10-11-23-21(28-12-13-29(22,23)2)16-18-7-5-9-20(15-18)24(25,26)27/h4-15H,3,16H2,1-2H3/q+1.
What are the key properties of 6-(3-ethylphenyl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-a]pyrazin-5-ium?
6-(3-ethylphenyl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-a]pyrazin-5-ium has a molecular weight of 395.45 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylphenyl)-5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-a]pyrazin-5-ium is sourced from PubChem (CID 91140863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).