1-(2,3-dimethylphenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-ethylpyrazol-5-olate

C30H28N4O3 — CID 3315149

IUPAC1-(2,3-dimethylphenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-ethylpyrazol-5-olate
SMILESCCc1nn(-c2cccc(C)c2C)c([O-])c1C1=C([n+]2ccc(C)c(C)c2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C30H28N4O3/c1-6-23-25(29(36)34(31-23)24-14-10-11-19(3)21(24)5)26-27(32-16-15-18(2)20(4)17-32)30(37)33(28(26)35)22-12-8-7-9-13-22/h7-17H,6H2,1-5H3
InChIKeyPZSAVHOENAWPTD-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.97
Rot. Bonds5

About 1-(2,3-dimethylphenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-ethylpyrazol-5-olate

1-(2,3-dimethylphenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-ethylpyrazol-5-olate (PubChem CID 3315149) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-ethylpyrazol-5-olate.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-ethylpyrazol-5-olate
PubChem CID3315149
Molecular FormulaC30H28N4O3
Molecular Weight492.58 g/mol
Exact Mass492.22
IUPAC Name1-(2,3-dimethylphenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-ethylpyrazol-5-olate
SMILESCCc1nn(-c2cccc(C)c2C)c([O-])c1C1=C([n+]2ccc(C)c(C)c2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C30H28N4O3/c1-6-23-25(29(36)34(31-23)24-14-10-11-19(3)21(24)5)26-27(32-16-15-18(2)20(4)17-32)30(37)33(28(26)35)22-12-8-7-9-13-22/h7-17H,6H2,1-5H3
InChIKeyPZSAVHOENAWPTD-UHFFFAOYSA-N
XLogP3.97
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.97
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-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate
CID 3472283
3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenylpyrazol-5-olate
CID 4012813
1-(3-chlorophenyl)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate
CID 3341826
4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate
CID 3533990
4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
CID 3552904
4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
CID 5239437
4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
CID 5038697
4-[1-(1,3-benzodioxol-5-yl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate
CID 3993829
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
4-[1-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate
CID 3952144
1-(3-chlorophenyl)-3-ethyl-4-[1-(4-methoxyphenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]pyrazol-5-olate
CID 4018121
4-[1-(1,3-benzodioxol-5-yl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-(3-chlorophenyl)-3-ethylpyrazol-5-olate
CID 3999486

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-ethylpyrazol-5-olate?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-ethylpyrazol-5-olate (CID 3315149) is 1-(2,3-dimethylphenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-ethylpyrazol-5-olate.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-ethylpyrazol-5-olate?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-ethylpyrazol-5-olate is CCc1nn(-c2cccc(C)c2C)c([O-])c1C1=C([n+]2ccc(C)c(C)c2)C(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-ethylpyrazol-5-olate?
The InChIKey is PZSAVHOENAWPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-6-23-25(29(36)34(31-23)24-14-10-11-19(3)21(24)5)26-27(32-16-15-18(2)20(4)17-32)30(37)33(28(26)35)22-12-8-7-9-13-22/h7-17H,6H2,1-5H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-ethylpyrazol-5-olate?
1-(2,3-dimethylphenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-ethylpyrazol-5-olate has a molecular weight of 492.58 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-ethylpyrazol-5-olate is sourced from PubChem (CID 3315149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).