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

C28H25N4O3+ — CID 4666437

IUPAC1-(3-methylphenyl)-3-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(c3c(C(C)C)[nH]n(-c4ccccc4)c3=O)=C([n+]3ccccc3)C2=O)c1
InChIInChI=1S/C28H24N4O3/c1-18(2)24-22(27(34)32(29-24)20-12-6-4-7-13-20)23-25(30-15-8-5-9-16-30)28(35)31(26(23)33)21-14-10-11-19(3)17-21/h4-18H,1-3H3/p+1
InChIKeyBERLIHJQHULOQD-UHFFFAOYSA-O
MW465.53 g/mol
LogP3.83
Rot. Bonds5

About 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

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 (PubChem CID 4666437) has the molecular formula C28H25N4O3+ and a molecular weight of 465.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
PubChem CID4666437
Molecular FormulaC28H25N4O3+
Molecular Weight465.53 g/mol
Exact Mass465.19
IUPAC Name1-(3-methylphenyl)-3-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(c3c(C(C)C)[nH]n(-c4ccccc4)c3=O)=C([n+]3ccccc3)C2=O)c1
InChIInChI=1S/C28H24N4O3/c1-18(2)24-22(27(34)32(29-24)20-12-6-4-7-13-20)23-25(30-15-8-5-9-16-30)28(35)31(26(23)33)21-14-10-11-19(3)17-21/h4-18H,1-3H3/p+1
InChIKeyBERLIHJQHULOQD-UHFFFAOYSA-O
XLogP3.83
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.83
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-(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-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-1-(3-methylphenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 4666445
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
3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(2-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 3437970
1-cyclohexyl-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 4031162
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-(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-(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-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-propyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 3905284
3-[2-(2,4-dimethylphenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-1-phenyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 3439407
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(N2C(=O)C(c3c(C(C)C)[nH]n(-c4ccccc4)c3=O)=C([n+]3ccccc3)C2=O)c1.
What is the InChIKey of 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?
The InChIKey is BERLIHJQHULOQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H24N4O3/c1-18(2)24-22(27(34)32(29-24)20-12-6-4-7-13-20)23-25(30-15-8-5-9-16-30)28(35)31(26(23)33)21-14-10-11-19(3)17-21/h4-18H,1-3H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 465.53 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4666437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).