4-[1-(4-fluorophenyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate

C27H21FN4O3 — CID 3286637

IUPAC4-[1-(4-fluorophenyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
SMILESCC(C)c1nn(-c2ccccc2)c([O-])c1C1=C([n+]2ccccc2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C27H21FN4O3/c1-17(2)23-21(26(34)32(29-23)20-9-5-3-6-10-20)22-24(30-15-7-4-8-16-30)27(35)31(25(22)33)19-13-11-18(28)12-14-19/h3-17H,1-2H3
InChIKeyGXJBKRRTMPDARD-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.44
Rot. Bonds5

About 4-[1-(4-fluorophenyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate

4-[1-(4-fluorophenyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate (PubChem CID 3286637) has the molecular formula C27H21FN4O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
PubChem CID3286637
Molecular FormulaC27H21FN4O3
Molecular Weight468.49 g/mol
Exact Mass468.16
IUPAC Name4-[1-(4-fluorophenyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
SMILESCC(C)c1nn(-c2ccccc2)c([O-])c1C1=C([n+]2ccccc2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C27H21FN4O3/c1-17(2)23-21(26(34)32(29-23)20-9-5-3-6-10-20)22-24(30-15-7-4-8-16-30)27(35)31(25(22)33)19-13-11-18(28)12-14-19/h3-17H,1-2H3
InChIKeyGXJBKRRTMPDARD-UHFFFAOYSA-N
XLogP3.44
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate?
The IUPAC name of 4-[1-(4-fluorophenyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate (CID 3286637) is 4-[1-(4-fluorophenyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate?
The canonical SMILES for 4-[1-(4-fluorophenyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate is CC(C)c1nn(-c2ccccc2)c([O-])c1C1=C([n+]2ccccc2)C(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of 4-[1-(4-fluorophenyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate?
The InChIKey is GXJBKRRTMPDARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O3/c1-17(2)23-21(26(34)32(29-23)20-9-5-3-6-10-20)22-24(30-15-7-4-8-16-30)27(35)31(25(22)33)19-13-11-18(28)12-14-19/h3-17H,1-2H3.
What are the key properties of 4-[1-(4-fluorophenyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate?
4-[1-(4-fluorophenyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate has a molecular weight of 468.49 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate is sourced from PubChem (CID 3286637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).