1-(1,3-benzodioxol-5-yl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione

C27H21N4O5+ — CID 3278831

IUPAC1-(1,3-benzodioxol-5-yl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
SMILESCc1cc[n+](C2=C(c3c(C)[nH]n(-c4ccccc4)c3=O)C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C27H20N4O5/c1-16-10-12-29(13-11-16)24-23(22-17(2)28-31(26(22)33)18-6-4-3-5-7-18)25(32)30(27(24)34)19-8-9-20-21(14-19)36-15-35-20/h3-14H,15H2,1-2H3/p+1
InChIKeyHACAZLUXGPYIEG-UHFFFAOYSA-O
MW481.49 g/mol
LogP2.74
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione

1-(1,3-benzodioxol-5-yl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione (PubChem CID 3278831) has the molecular formula C27H21N4O5+ and a molecular weight of 481.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
PubChem CID3278831
Molecular FormulaC27H21N4O5+
Molecular Weight481.49 g/mol
Exact Mass481.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
SMILESCc1cc[n+](C2=C(c3c(C)[nH]n(-c4ccccc4)c3=O)C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C27H20N4O5/c1-16-10-12-29(13-11-16)24-23(22-17(2)28-31(26(22)33)18-6-4-3-5-7-18)25(32)30(27(24)34)19-8-9-20-21(14-19)36-15-35-20/h3-14H,15H2,1-2H3/p+1
InChIKeyHACAZLUXGPYIEG-UHFFFAOYSA-O
XLogP2.74
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(3,4-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione
CID 3876236
1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 91633605
1-(3-methylphenyl)-3-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 4666437
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
1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(2-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 83275914
3-[2-(4-fluorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 4239176
1-(3-methylphenyl)-3-(3-methylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione
CID 3901919
3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-phenylpyrrole-2,5-dione
CID 3881812
1-benzyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 4681142
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
3-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 4011313
1-(3-chlorophenyl)-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 3668074

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione (CID 3278831) is 1-(1,3-benzodioxol-5-yl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione is Cc1cc[n+](C2=C(c3c(C)[nH]n(-c4ccccc4)c3=O)C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?
The InChIKey is HACAZLUXGPYIEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H20N4O5/c1-16-10-12-29(13-11-16)24-23(22-17(2)28-31(26(22)33)18-6-4-3-5-7-18)25(32)30(27(24)34)19-8-9-20-21(14-19)36-15-35-20/h3-14H,15H2,1-2H3/p+1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?
1-(1,3-benzodioxol-5-yl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione has a molecular weight of 481.49 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 3278831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).