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

C28H23F2N4O3+ — CID 4222469

IUPAC3-[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
SMILESCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C28H22F2N4O3/c1-3-22-23(27(36)34(31-22)21-12-10-20(30)11-13-21)24-25(32-14-4-5-17(2)15-32)28(37)33(26(24)35)16-18-6-8-19(29)9-7-18/h4-15H,3,16H2,1-2H3/p+1
InChIKeyRFRNBBWJXDJKLZ-UHFFFAOYSA-O
MW501.51 g/mol
LogP3.54
Rot. Bonds6

About 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

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 (PubChem CID 4222469) has the molecular formula C28H23F2N4O3+ and a molecular weight of 501.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID4222469
Molecular FormulaC28H23F2N4O3+
Molecular Weight501.51 g/mol
Exact Mass501.17
IUPAC Name3-[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
SMILESCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C28H22F2N4O3/c1-3-22-23(27(36)34(31-22)21-12-10-20(30)11-13-21)24-25(32-14-4-5-17(2)15-32)28(37)33(26(24)35)16-18-6-8-19(29)9-7-18/h4-15H,3,16H2,1-2H3/p+1
InChIKeyRFRNBBWJXDJKLZ-UHFFFAOYSA-O
XLogP3.54
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.54
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-[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
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-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-[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-(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
3-(3,5-dimethylpyridin-1-ium-1-yl)-4-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
CID 5239396
3-[2-(3,4-dichlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
CID 5167649
3-[2-(4-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione
CID 3684504
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-[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 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?
The InChIKey is RFRNBBWJXDJKLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H22F2N4O3/c1-3-22-23(27(36)34(31-22)21-12-10-20(30)11-13-21)24-25(32-14-4-5-17(2)15-32)28(37)33(26(24)35)16-18-6-8-19(29)9-7-18/h4-15H,3,16H2,1-2H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 501.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4222469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).