4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate

C27H21FN4O3 — CID 3881594

IUPAC4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate
SMILESCc1cc(C)c[n+](C2=C(c3c(-c4ccccc4)nn(C)c3[O-])C(=O)N(c3ccccc3F)C2=O)c1
InChIInChI=1S/C27H21FN4O3/c1-16-13-17(2)15-31(14-16)24-22(26(34)32(27(24)35)20-12-8-7-11-19(20)28)21-23(29-30(3)25(21)33)18-9-5-4-6-10-18/h4-15H,1-3H3
InChIKeyBUFYGLUAGLSZRB-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.15
Rot. Bonds4

About 4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate

4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate (PubChem CID 3881594) has the molecular formula C27H21FN4O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is 4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate.

Molecular Properties

Compound Name4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate
PubChem CID3881594
Molecular FormulaC27H21FN4O3
Molecular Weight468.49 g/mol
Exact Mass468.16
IUPAC Name4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate
SMILESCc1cc(C)c[n+](C2=C(c3c(-c4ccccc4)nn(C)c3[O-])C(=O)N(c3ccccc3F)C2=O)c1
InChIInChI=1S/C27H21FN4O3/c1-16-13-17(2)15-31(14-16)24-22(26(34)32(27(24)35)20-12-8-7-11-19(20)28)21-23(29-30(3)25(21)33)18-9-5-4-6-10-18/h4-15H,1-3H3
InChIKeyBUFYGLUAGLSZRB-UHFFFAOYSA-N
XLogP3.15
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.15
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-[4-(3,4-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate
CID 3400402
1-(3,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate
CID 3982618
4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(3-methylphenyl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-phenylpyrazol-5-olate
CID 3533990
3-(3,5-dimethylanilino)-1-(2-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110595207
1-(3-chlorophenyl)-3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione
CID 3603843
11-(2-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506660
4-[1-(3-chlorophenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
CID 75193319
4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-phenyl-3-propan-2-ylpyrazol-5-olate
CID 3892739
4-[4-(4-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
CID 3552904
3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylpyrrole-2,5-dione
CID 4666629
4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
CID 5239437
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate?
The IUPAC name of 4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate (CID 3881594) is 4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate.
What is the SMILES notation for 4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate?
The canonical SMILES for 4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate is Cc1cc(C)c[n+](C2=C(c3c(-c4ccccc4)nn(C)c3[O-])C(=O)N(c3ccccc3F)C2=O)c1.
What is the InChIKey of 4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate?
The InChIKey is BUFYGLUAGLSZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O3/c1-16-13-17(2)15-31(14-16)24-22(26(34)32(27(24)35)20-12-8-7-11-19(20)28)21-23(29-30(3)25(21)33)18-9-5-4-6-10-18/h4-15H,1-3H3.
What are the key properties of 4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate?
4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate has a molecular weight of 468.49 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate is sourced from PubChem (CID 3881594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).