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

C27H28FN4O4+ — CID 5239396

IUPAC3-(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
SMILESCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(CC2CCCO2)C1=O
InChIInChI=1S/C27H27FN4O4/c1-4-21-22(26(34)32(29-21)19-9-7-18(28)8-10-19)23-24(30-13-16(2)12-17(3)14-30)27(35)31(25(23)33)15-20-6-5-11-36-20/h7-10,12-14,20H,4-6,11,15H2,1-3H3/p+1
InChIKeyILUOITGSMOKLTF-UHFFFAOYSA-O
MW491.54 g/mol
LogP2.69
Rot. Bonds6

About 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

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 (PubChem CID 5239396) has the molecular formula C27H28FN4O4+ and a molecular weight of 491.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID5239396
Molecular FormulaC27H28FN4O4+
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name3-(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
SMILESCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(CC2CCCO2)C1=O
InChIInChI=1S/C27H27FN4O4/c1-4-21-22(26(34)32(29-21)19-9-7-18(28)8-10-19)23-24(30-13-16(2)12-17(3)14-30)27(35)31(25(23)33)15-20-6-5-11-36-20/h7-10,12-14,20H,4-6,11,15H2,1-3H3/p+1
InChIKeyILUOITGSMOKLTF-UHFFFAOYSA-O
XLogP2.69
TPSA88.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2,5-dione
CID 98425087
3-[2-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2,5-dione
CID 98425084
3-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 5023455
2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-1H-pyrazol-3-one
CID 671451
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-(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
1-(3,4-dichlorophenyl)-4-[4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-3-propylpyrazol-5-olate
CID 4528242
1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 4032967
2-(4-fluorophenyl)-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 137025120
3-(4-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
CID 110543427

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(CC2CCCO2)C1=O.
What is the InChIKey of 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?
The InChIKey is ILUOITGSMOKLTF-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27FN4O4/c1-4-21-22(26(34)32(29-21)19-9-7-18(28)8-10-19)23-24(30-13-16(2)12-17(3)14-30)27(35)31(25(23)33)15-20-6-5-11-36-20/h7-10,12-14,20H,4-6,11,15H2,1-3H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 491.54 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5239396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).