4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate

C28H24N4O3 — CID 3400402

IUPAC4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate
SMILESCc1cccc(N2C(=O)C(c3c(-c4ccccc4)nn(C)c3[O-])=C([n+]3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C28H24N4O3/c1-17-9-8-12-21(15-17)32-27(34)23(25(28(32)35)31-14-13-18(2)19(3)16-31)22-24(29-30(4)26(22)33)20-10-6-5-7-11-20/h5-16H,1-4H3
InChIKeyFGEQWJYZAYCUAV-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.32
Rot. Bonds4

About 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate

4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate (PubChem CID 3400402) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate.

Molecular Properties

Compound Name4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate
PubChem CID3400402
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate
SMILESCc1cccc(N2C(=O)C(c3c(-c4ccccc4)nn(C)c3[O-])=C([n+]3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C28H24N4O3/c1-17-9-8-12-21(15-17)32-27(34)23(25(28(32)35)31-14-13-18(2)19(3)16-31)22-24(29-30(4)26(22)33)20-10-6-5-7-11-20/h5-16H,1-4H3
InChIKeyFGEQWJYZAYCUAV-UHFFFAOYSA-N
XLogP3.32
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.32
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
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
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
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]-1-methyl-3-phenylpyrazol-5-olate?
The IUPAC name of 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate (CID 3400402) is 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-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]-1-methyl-3-phenylpyrazol-5-olate?
The canonical SMILES for 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate is Cc1cccc(N2C(=O)C(c3c(-c4ccccc4)nn(C)c3[O-])=C([n+]3ccc(C)c(C)c3)C2=O)c1.
What is the InChIKey of 4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate?
The InChIKey is FGEQWJYZAYCUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-17-9-8-12-21(15-17)32-27(34)23(25(28(32)35)31-14-13-18(2)19(3)16-31)22-24(29-30(4)26(22)33)20-10-6-5-7-11-20/h5-16H,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]-1-methyl-3-phenylpyrazol-5-olate?
4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate has a molecular weight of 464.53 g/mol, XLogP of 3.32, 4 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]-1-methyl-3-phenylpyrazol-5-olate is sourced from PubChem (CID 3400402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).