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

C27H23N4O3+ — CID 4681142

IUPAC1-benzyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
SMILESCc1ccc[n+](C2=C(c3c(C)[nH]n(-c4ccccc4)c3=O)C(=O)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C27H22N4O3/c1-18-10-9-15-29(16-18)24-23(25(32)30(27(24)34)17-20-11-5-3-6-12-20)22-19(2)28-31(26(22)33)21-13-7-4-8-14-21/h3-16H,17H2,1-2H3/p+1
InChIKeyGUXFMLHHNNXBDO-UHFFFAOYSA-O
MW451.51 g/mol
LogP3.01
Rot. Bonds5

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

1-benzyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione (PubChem CID 4681142) has the molecular formula C27H23N4O3+ and a molecular weight of 451.51 g/mol. Its IUPAC name is 1-benzyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
PubChem CID4681142
Molecular FormulaC27H23N4O3+
Molecular Weight451.51 g/mol
Exact Mass451.18
IUPAC Name1-benzyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
SMILESCc1ccc[n+](C2=C(c3c(C)[nH]n(-c4ccccc4)c3=O)C(=O)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C27H22N4O3/c1-18-10-9-15-29(16-18)24-23(25(32)30(27(24)34)17-20-11-5-3-6-12-20)22-19(2)28-31(26(22)33)21-13-7-4-8-14-21/h3-16H,17H2,1-2H3/p+1
InChIKeyGUXFMLHHNNXBDO-UHFFFAOYSA-O
XLogP3.01
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-benzyl-3-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 3322011
3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 3572655
3-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 4222469
1-benzyl-3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione
CID 3997627
1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 4032967
4-[1-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate
CID 3952144
3-[2-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 4024130
4-[1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
CID 4029928
3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
CID 3450004
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
3-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-propan-2-ylpyrrole-2,5-dione
CID 3557825
3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylpyrrole-2,5-dione
CID 4666629

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?
The IUPAC name of 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) is 1-benzyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione is Cc1ccc[n+](C2=C(c3c(C)[nH]n(-c4ccccc4)c3=O)C(=O)N(Cc3ccccc3)C2=O)c1.
What is the InChIKey of 1-benzyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?
The InChIKey is GUXFMLHHNNXBDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H22N4O3/c1-18-10-9-15-29(16-18)24-23(25(32)30(27(24)34)17-20-11-5-3-6-12-20)22-19(2)28-31(26(22)33)21-13-7-4-8-14-21/h3-16H,17H2,1-2H3/p+1.
What are the key properties of 1-benzyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?
1-benzyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione has a molecular weight of 451.51 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 4681142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).