4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate

C29H25FN4O3 — CID 3286639

IUPAC4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate
SMILESCCc1nn(-c2ccc(F)cc2)c([O-])c1C1=C([n+]2ccc(C)c(C)c2)C(=O)N(c2cccc(C)c2)C1=O
InChIInChI=1S/C29H25FN4O3/c1-5-23-24(28(36)34(31-23)21-11-9-20(30)10-12-21)25-26(32-14-13-18(3)19(4)16-32)29(37)33(27(25)35)22-8-6-7-17(2)15-22/h6-16H,5H2,1-4H3
InChIKeyRTWRSZUNRJBTQN-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.80
Rot. Bonds5

About 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate

4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate (PubChem CID 3286639) has the molecular formula C29H25FN4O3 and a molecular weight of 496.54 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate.

Molecular Properties

Compound Name4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate
PubChem CID3286639
Molecular FormulaC29H25FN4O3
Molecular Weight496.54 g/mol
Exact Mass496.19
IUPAC Name4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate
SMILESCCc1nn(-c2ccc(F)cc2)c([O-])c1C1=C([n+]2ccc(C)c(C)c2)C(=O)N(c2cccc(C)c2)C1=O
InChIInChI=1S/C29H25FN4O3/c1-5-23-24(28(36)34(31-23)21-11-9-20(30)10-12-21)25-26(32-14-13-18(3)19(4)16-32)29(37)33(27(25)35)22-8-6-7-17(2)15-22/h6-16H,5H2,1-4H3
InChIKeyRTWRSZUNRJBTQN-UHFFFAOYSA-N
XLogP3.80
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(4-Fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate
CID 3258480
4-[4-(3,4-Dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate
CID 3272318
4-[1-(4-Fluorophenyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
CID 3286637
1-(2,4-Dimethylphenyl)-4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]-3-methylpyrazol-5-olate
CID 3291216
4-[1-(4-Fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
CID 3307086
3-Ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate
CID 3309012
4-[1-Benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate
CID 3322010
1-(3,4-Dichlorophenyl)-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
CID 3333470
1-(4-fluorophenyl)-4-[1-(4-methoxyphenyl)-4-(4-methyl-1-pyridiniumyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-3-methyl-1H-pyrazol-5-olate
CID 3352517
4-[4-(3,4-Dimethylpyridin-1-ium-1-yl)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate
CID 3353664
4-[4-(3-Ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate
CID 3359660
1-(3-Chlorophenyl)-3-ethyl-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]pyrazol-5-olate
CID 3366993

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate?
The IUPAC name of 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate (CID 3286639) is 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate.
What is the SMILES notation for 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate?
The canonical SMILES for 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate is CCc1nn(-c2ccc(F)cc2)c([O-])c1C1=C([n+]2ccc(C)c(C)c2)C(=O)N(c2cccc(C)c2)C1=O.
What is the InChIKey of 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate?
The InChIKey is RTWRSZUNRJBTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O3/c1-5-23-24(28(36)34(31-23)21-11-9-20(30)10-12-21)25-26(32-14-13-18(3)19(4)16-32)29(37)33(27(25)35)22-8-6-7-17(2)15-22/h6-16H,5H2,1-4H3.
What are the key properties of 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate?
4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate has a molecular weight of 496.54 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate is sourced from PubChem (CID 3286639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).