4-[1-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate

C28H23FN4O3 — CID 3322010

IUPAC4-[1-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate
SMILESCCc1nn(-c2ccc(F)cc2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C28H23FN4O3/c1-3-22-23(27(35)33(30-22)21-13-11-20(29)12-14-21)24-25(31-15-7-8-18(2)16-31)28(36)32(26(24)34)17-19-9-5-4-6-10-19/h4-16H,3,17H2,1-2H3
InChIKeyJCYPNGVGPPXZKV-UHFFFAOYSA-N
MW482.52 g/mol
LogP3.18
Rot. Bonds6

About 4-[1-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate

4-[1-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate (PubChem CID 3322010) has the molecular formula C28H23FN4O3 and a molecular weight of 482.52 g/mol. Its IUPAC name is 4-[1-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate.

Molecular Properties

Compound Name4-[1-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate
PubChem CID3322010
Molecular FormulaC28H23FN4O3
Molecular Weight482.52 g/mol
Exact Mass482.18
IUPAC Name4-[1-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate
SMILESCCc1nn(-c2ccc(F)cc2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C28H23FN4O3/c1-3-22-23(27(35)33(30-22)21-13-11-20(29)12-14-21)24-25(31-15-7-8-18(2)16-31)28(36)32(26(24)34)17-19-9-5-4-6-10-19/h4-16H,3,17H2,1-2H3
InChIKeyJCYPNGVGPPXZKV-UHFFFAOYSA-N
XLogP3.18
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.18
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-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate?
The IUPAC name of 4-[1-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate (CID 3322010) is 4-[1-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate.
What is the SMILES notation for 4-[1-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate?
The canonical SMILES for 4-[1-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate is CCc1nn(-c2ccc(F)cc2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 4-[1-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate?
The InChIKey is JCYPNGVGPPXZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O3/c1-3-22-23(27(35)33(30-22)21-13-11-20(29)12-14-21)24-25(31-15-7-8-18(2)16-31)28(36)32(26(24)34)17-19-9-5-4-6-10-19/h4-16H,3,17H2,1-2H3.
What are the key properties of 4-[1-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate?
4-[1-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate has a molecular weight of 482.52 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethyl-1-(4-fluorophenyl)pyrazol-5-olate is sourced from PubChem (CID 3322010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).