3-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-1-(3-methylphenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione

C27H22FN4O3+ — CID 4666445

IUPAC3-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-1-(3-methylphenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
SMILESCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(c2cccc(C)c2)C1=O
InChIInChI=1S/C27H21FN4O3/c1-3-21-22(26(34)32(29-21)19-12-10-18(28)11-13-19)23-24(30-14-5-4-6-15-30)27(35)31(25(23)33)20-9-7-8-17(2)16-20/h4-16H,3H2,1-2H3/p+1
InChIKeyYIKGHWFPWMFADQ-UHFFFAOYSA-O
MW469.50 g/mol
LogP3.40
Rot. Bonds5

About 3-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-1-(3-methylphenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione

3-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-1-(3-methylphenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione (PubChem CID 4666445) has the molecular formula C27H22FN4O3+ and a molecular weight of 469.50 g/mol. Its IUPAC name is 3-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-1-(3-methylphenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-1-(3-methylphenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
PubChem CID4666445
Molecular FormulaC27H22FN4O3+
Molecular Weight469.50 g/mol
Exact Mass469.17
IUPAC Name3-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-1-(3-methylphenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
SMILESCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(c2cccc(C)c2)C1=O
InChIInChI=1S/C27H21FN4O3/c1-3-21-22(26(34)32(29-21)19-12-10-18(28)11-13-19)23-24(30-14-5-4-6-15-30)27(35)31(25(23)33)20-9-7-8-17(2)16-20/h4-16H,3H2,1-2H3/p+1
InChIKeyYIKGHWFPWMFADQ-UHFFFAOYSA-O
XLogP3.40
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.40
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

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
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-[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-(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
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
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-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 3322011
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
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-cyclohexyl-3-(3,5-dimethylpyridin-1-ium-1-yl)-4-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]pyrrole-2,5-dione
CID 4568625
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-(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

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-1-(3-methylphenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione?
The IUPAC name of 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) is 3-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-1-(3-methylphenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-1-(3-methylphenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-1-(3-methylphenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione is CCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(c2cccc(C)c2)C1=O.
What is the InChIKey of 3-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-1-(3-methylphenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione?
The InChIKey is YIKGHWFPWMFADQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H21FN4O3/c1-3-21-22(26(34)32(29-21)19-12-10-18(28)11-13-19)23-24(30-14-5-4-6-15-30)27(35)31(25(23)33)20-9-7-8-17(2)16-20/h4-16H,3H2,1-2H3/p+1.
What are the key properties of 3-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-1-(3-methylphenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione?
3-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-1-(3-methylphenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione has a molecular weight of 469.50 g/mol, XLogP of 3.40, 5 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-(3-methylphenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 4666445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).