1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione

C27H23N4O3+ — CID 4032967

IUPAC1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
SMILESCCc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H22N4O3/c1-2-21-22(26(33)31(28-21)20-14-8-4-9-15-20)23-24(29-16-10-5-11-17-29)27(34)30(25(23)32)18-19-12-6-3-7-13-19/h3-17H,2,18H2,1H3/p+1
InChIKeyJUQATWHYOKSZSV-UHFFFAOYSA-O
MW451.51 g/mol
LogP2.95
Rot. Bonds6

About 1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione

1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione (PubChem CID 4032967) has the molecular formula C27H23N4O3+ and a molecular weight of 451.51 g/mol. Its IUPAC name is 1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
PubChem CID4032967
Molecular FormulaC27H23N4O3+
Molecular Weight451.51 g/mol
Exact Mass451.18
IUPAC Name1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
SMILESCCc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H22N4O3/c1-2-21-22(26(33)31(28-21)20-14-8-4-9-15-20)23-24(29-16-10-5-11-17-29)27(34)30(25(23)32)18-19-12-6-3-7-13-19/h3-17H,2,18H2,1H3/p+1
InChIKeyJUQATWHYOKSZSV-UHFFFAOYSA-O
XLogP2.95
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.95
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-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-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 4681142
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
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-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-1-(4-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 4262442
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-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-(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-(2,4-dimethylphenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-1-phenyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 3439407
3-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione
CID 4558585

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione (CID 4032967) is 1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione is CCc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione?
The InChIKey is JUQATWHYOKSZSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H22N4O3/c1-2-21-22(26(33)31(28-21)20-14-8-4-9-15-20)23-24(29-16-10-5-11-17-29)27(34)30(25(23)32)18-19-12-6-3-7-13-19/h3-17H,2,18H2,1H3/p+1.
What are the key properties of 1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione?
1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione has a molecular weight of 451.51 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 4032967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).