3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate

C25H25FN4O3 — CID 5135742

IUPAC3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate
SMILESCCc1cc[n+](C2=C(c3c(CC)nn(-c4ccc(F)cc4)c3[O-])C(=O)N(C(C)C)C2=O)cc1
InChIInChI=1S/C25H25FN4O3/c1-5-16-11-13-28(14-12-16)22-21(23(31)29(15(3)4)25(22)33)20-19(6-2)27-30(24(20)32)18-9-7-17(26)8-10-18/h7-15H,5-6H2,1-4H3
InChIKeySCUFANPTCODHOG-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.64
Rot. Bonds6

About 3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate

3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate (PubChem CID 5135742) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate.

Molecular Properties

Compound Name3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate
PubChem CID5135742
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate
SMILESCCc1cc[n+](C2=C(c3c(CC)nn(-c4ccc(F)cc4)c3[O-])C(=O)N(C(C)C)C2=O)cc1
InChIInChI=1S/C25H25FN4O3/c1-5-16-11-13-28(14-12-16)22-21(23(31)29(15(3)4)25(22)33)20-19(6-2)27-30(24(20)32)18-9-7-17(26)8-10-18/h7-15H,5-6H2,1-4H3
InChIKeySCUFANPTCODHOG-UHFFFAOYSA-N
XLogP2.64
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(2,5-dioxo-1-propan-2-yl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate
CID 4007893
4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]-1-(4-fluorophenyl)-3-methylpyrazol-5-olate
CID 5235052
1-(4-chlorophenyl)-3-ethyl-4-[4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]pyrazol-5-olate
CID 5225414
4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
CID 3552904
1-(4-fluorophenyl)-4-[1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate
CID 4239175
4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate
CID 3945295
4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-1-(4-fluorophenyl)-3-propylpyrazol-5-olate
CID 3472283
4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-fluorophenyl)-3-methylpyrazol-5-olate
CID 4005126
3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-phenylpyrazol-5-olate
CID 4012813
1-(4-fluorophenyl)-4-[4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-propylpyrazol-5-olate
CID 5002061
4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
CID 5239437
1-(3-chlorophenyl)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate
CID 3341826

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate?
The IUPAC name of 3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate (CID 5135742) is 3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate.
What is the SMILES notation for 3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate?
The canonical SMILES for 3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate is CCc1cc[n+](C2=C(c3c(CC)nn(-c4ccc(F)cc4)c3[O-])C(=O)N(C(C)C)C2=O)cc1.
What is the InChIKey of 3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate?
The InChIKey is SCUFANPTCODHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-5-16-11-13-28(14-12-16)22-21(23(31)29(15(3)4)25(22)33)20-19(6-2)27-30(24(20)32)18-9-7-17(26)8-10-18/h7-15H,5-6H2,1-4H3.
What are the key properties of 3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate?
3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate has a molecular weight of 448.50 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]-1-(4-fluorophenyl)pyrazol-5-olate is sourced from PubChem (CID 5135742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).