2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium

C108H129F3N8+4 — CID 158136699

IUPAC2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium
SMILESCCC1(C)c2c(-c3ccccc3)c(-c3cc(C)cc(C)c3)[n+](C)n2-c2c(C)cccc2C1(C)C.Cc1cccc2c1-n1c(cc[n+]1C)C(C)(CC(F)(F)F)C2(C)C.[2H]C([2H])([2H])c1cc(C)cc(-c2c(-c3ccccc3)c3n([n+]2C)-c2c(C)cccc2C(C)(C)C3(C)CC)c1.[2H]C([2H])([2H])c1cc(C)cc(-c2cc3n([n+]2C)-c2c(C)cccc2C(C)(C)C3(C)CC)c1
InChIInChI=1S/2C32H37N2.C26H33N2.C18H22F3N2/c2*1-9-32(7)30-27(24-15-11-10-12-16-24)29(25-19-21(2)18-22(3)20-25)33(8)34(30)28-23(4)14-13-17-26(28)31(32,5)6;1-9-26(7)23-16-22(20-14-17(2)13-18(3)15-20)27(8)28(23)24-19(4)11-10-12-21(24)25(26,5)6;1-12-7-6-8-13-15(12)23-14(9-10-22(23)5)17(4,16(13,2)3)11-18(19,20)21/h2*10-20H,9H2,1-8H3;10-16H,9H2,1-8H3;6-10H,11H2,1-5H3/q4*+1/i2D3;;2D3;
InChIKeyNDTMVPNAFDQKBI-WKJHUINNSA-N
MW1602.31 g/mol
LogP25.00
Rot. Bonds11

About 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium

2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium (PubChem CID 158136699) has the molecular formula C108H129F3N8+4 and a molecular weight of 1602.31 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium
PubChem CID158136699
Molecular FormulaC108H129F3N8+4
Molecular Weight1602.31 g/mol
Exact Mass1601.06
IUPAC Name2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium
SMILESCCC1(C)c2c(-c3ccccc3)c(-c3cc(C)cc(C)c3)[n+](C)n2-c2c(C)cccc2C1(C)C.Cc1cccc2c1-n1c(cc[n+]1C)C(C)(CC(F)(F)F)C2(C)C.[2H]C([2H])([2H])c1cc(C)cc(-c2c(-c3ccccc3)c3n([n+]2C)-c2c(C)cccc2C(C)(C)C3(C)CC)c1.[2H]C([2H])([2H])c1cc(C)cc(-c2cc3n([n+]2C)-c2c(C)cccc2C(C)(C)C3(C)CC)c1
InChIInChI=1S/2C32H37N2.C26H33N2.C18H22F3N2/c2*1-9-32(7)30-27(24-15-11-10-12-16-24)29(25-19-21(2)18-22(3)20-25)33(8)34(30)28-23(4)14-13-17-26(28)31(32,5)6;1-9-26(7)23-16-22(20-14-17(2)13-18(3)15-20)27(8)28(23)24-19(4)11-10-12-21(24)25(26,5)6;1-12-7-6-8-13-15(12)23-14(9-10-22(23)5)17(4,16(13,2)3)11-18(19,20)21/h2*10-20H,9H2,1-8H3;10-16H,9H2,1-8H3;6-10H,11H2,1-5H3/q4*+1/i2D3;;2D3;
InChIKeyNDTMVPNAFDQKBI-WKJHUINNSA-N
XLogP25.00
TPSA35.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001602.31
LogP ≤ 525.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium with MolForge

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Related Compounds

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CID 139165520
bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));bis(iridium);bis(1-phenylisoquinoline);bis(3-pyridin-2-yl-4H-pyridin-4-ide)
CID 59010559
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CID 59012299
bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methyl-N-(4-methylphenyl)-N-[4-(3-quinolin-3-ylphenyl)phenyl]aniline
CID 59012306
bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));bis(N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline)
CID 59012316
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5'-(4,12-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8,8',10,10'-tetrafluoro-6,6'-spirobi[5H-pyrazolo[1,2-a]cinnolin-4-ium]
CID 91052863
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Tris[3-[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate
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7-[3-[1-[[(1S,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-4-[(2S,4S)-4-fluoro-2-[[4-[2-[4-[(2S,4R)-4-fluoro-2-[[4-(6-methyl-2-quinolin-7-yl-3-pyridinyl)pyrazol-1-yl]methyl]cyclopentyl]quinolin-7-yl]-6-methyl-3-pyridinyl]pyrazol-1-yl]methyl]cyclopentyl]quinoline
CID 137388803

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium?
The IUPAC name of 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium (CID 158136699) is 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium?
The canonical SMILES for 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium is CCC1(C)c2c(-c3ccccc3)c(-c3cc(C)cc(C)c3)[n+](C)n2-c2c(C)cccc2C1(C)C.Cc1cccc2c1-n1c(cc[n+]1C)C(C)(CC(F)(F)F)C2(C)C.[2H]C([2H])([2H])c1cc(C)cc(-c2c(-c3ccccc3)c3n([n+]2C)-c2c(C)cccc2C(C)(C)C3(C)CC)c1.[2H]C([2H])([2H])c1cc(C)cc(-c2cc3n([n+]2C)-c2c(C)cccc2C(C)(C)C3(C)CC)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium?
The InChIKey is NDTMVPNAFDQKBI-WKJHUINNSA-N. The full InChI is InChI=1S/2C32H37N2.C26H33N2.C18H22F3N2/c2*1-9-32(7)30-27(24-15-11-10-12-16-24)29(25-19-21(2)18-22(3)20-25)33(8)34(30)28-23(4)14-13-17-26(28)31(32,5)6;1-9-26(7)23-16-22(20-14-17(2)13-18(3)15-20)27(8)28(23)24-19(4)11-10-12-21(24)25(26,5)6;1-12-7-6-8-13-15(12)23-14(9-10-22(23)5)17(4,16(13,2)3)11-18(19,20)21/h2*10-20H,9H2,1-8H3;10-16H,9H2,1-8H3;6-10H,11H2,1-5H3/q4*+1/i2D3;;2D3;.
What are the key properties of 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium?
2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium has a molecular weight of 1602.31 g/mol, XLogP of 25.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenylpyrazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium is sourced from PubChem (CID 158136699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).