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

C30H29N4O3+ — CID 3997627

IUPAC1-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
SMILESCc1cc(C)c[n+](C2=C(c3c(C(C)C)[nH]n(-c4ccccc4)c3=O)C(=O)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C30H28N4O3/c1-19(2)26-24(29(36)34(31-26)23-13-9-6-10-14-23)25-27(32-16-20(3)15-21(4)17-32)30(37)33(28(25)35)18-22-11-7-5-8-12-22/h5-17,19H,18H2,1-4H3/p+1
InChIKeyKITGZBZHOUBFSB-UHFFFAOYSA-O
MW493.59 g/mol
LogP4.13
Rot. Bonds6

About 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

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 (PubChem CID 3997627) has the molecular formula C30H29N4O3+ and a molecular weight of 493.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID3997627
Molecular FormulaC30H29N4O3+
Molecular Weight493.59 g/mol
Exact Mass493.22
IUPAC Name1-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
SMILESCc1cc(C)c[n+](C2=C(c3c(C(C)C)[nH]n(-c4ccccc4)c3=O)C(=O)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C30H28N4O3/c1-19(2)26-24(29(36)34(31-26)23-13-9-6-10-14-23)25-27(32-16-20(3)15-21(4)17-32)30(37)33(28(25)35)18-22-11-7-5-8-12-22/h5-17,19H,18H2,1-4H3/p+1
InChIKeyKITGZBZHOUBFSB-UHFFFAOYSA-O
XLogP4.13
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.13
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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Launch Full Analysis

Related Compounds

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
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-propylpyrrole-2,5-dione
CID 4310937
1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 4032967
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
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-[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-(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
3-[2-(3-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-4-(4-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione
CID 4027594
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
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
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-(3,5-dimethylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c[n+](C2=C(c3c(C(C)C)[nH]n(-c4ccccc4)c3=O)C(=O)N(Cc3ccccc3)C2=O)c1.
What is the InChIKey of 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?
The InChIKey is KITGZBZHOUBFSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H28N4O3/c1-19(2)26-24(29(36)34(31-26)23-13-9-6-10-14-23)25-27(32-16-20(3)15-21(4)17-32)30(37)33(28(25)35)18-22-11-7-5-8-12-22/h5-17,19H,18H2,1-4H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 493.59 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3997627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).