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

C28H30FN4O3+ — CID 4568625

IUPAC1-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
SMILESCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C28H29FN4O3/c1-4-22-23(27(35)33(30-22)21-12-10-19(29)11-13-21)24-25(31-15-17(2)14-18(3)16-31)28(36)32(26(24)34)20-8-6-5-7-9-20/h10-16,20H,4-9H2,1-3H3/p+1
InChIKeyIEKYDXLXIGGSGU-UHFFFAOYSA-O
MW489.57 g/mol
LogP3.84
Rot. Bonds5

About 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

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 (PubChem CID 4568625) has the molecular formula C28H30FN4O3+ and a molecular weight of 489.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID4568625
Molecular FormulaC28H30FN4O3+
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name1-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
SMILESCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C28H29FN4O3/c1-4-22-23(27(35)33(30-22)21-12-10-19(29)11-13-21)24-25(31-15-17(2)14-18(3)16-31)28(36)32(26(24)34)20-8-6-5-7-9-20/h10-16,20H,4-9H2,1-3H3/p+1
InChIKeyIEKYDXLXIGGSGU-UHFFFAOYSA-O
XLogP3.84
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.84
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'}

Analyze 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 with MolForge

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Related Compounds

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-(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-(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-[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-[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
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-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-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 3422784
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-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-1-(4-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 4262442
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2cc(C)cc(C)c2)C(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 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?
The InChIKey is IEKYDXLXIGGSGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29FN4O3/c1-4-22-23(27(35)33(30-22)21-12-10-19(29)11-13-21)24-25(31-15-17(2)14-18(3)16-31)28(36)32(26(24)34)20-8-6-5-7-9-20/h10-16,20H,4-9H2,1-3H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 489.57 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4568625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).