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

C27H23N4O3+ — CID 3572655

IUPAC3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3c(C)[nH]n(-c4ccccc4)c3=O)=C([n+]3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C27H22N4O3/c1-17-11-13-20(14-12-17)30-25(32)23(24(27(30)34)29-15-7-8-18(2)16-29)22-19(3)28-31(26(22)33)21-9-5-4-6-10-21/h4-16H,1-3H3/p+1
InChIKeyLJFLHNGMCBTKHW-UHFFFAOYSA-O
MW451.51 g/mol
LogP3.32
Rot. Bonds4

About 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

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 (PubChem CID 3572655) has the molecular formula C27H23N4O3+ and a molecular weight of 451.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
PubChem CID3572655
Molecular FormulaC27H23N4O3+
Molecular Weight451.51 g/mol
Exact Mass451.18
IUPAC Name3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3c(C)[nH]n(-c4ccccc4)c3=O)=C([n+]3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C27H22N4O3/c1-17-11-13-20(14-12-17)30-25(32)23(24(27(30)34)29-15-7-8-18(2)16-29)22-19(3)28-31(26(22)33)21-9-5-4-6-10-21/h4-16H,1-3H3/p+1
InChIKeyLJFLHNGMCBTKHW-UHFFFAOYSA-O
XLogP3.32
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N2C(=O)C(c3c(C)[nH]n(-c4ccccc4)c3=O)=C([n+]3cccc(C)c3)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is LJFLHNGMCBTKHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H22N4O3/c1-17-11-13-20(14-12-17)30-25(32)23(24(27(30)34)29-15-7-8-18(2)16-29)22-19(3)28-31(26(22)33)21-9-5-4-6-10-21/h4-16H,1-3H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 451.51 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3572655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).