1-(3,4-dichlorophenyl)-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate

C28H21Cl2FN4O3 — CID 3333470

IUPAC1-(3,4-dichlorophenyl)-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
SMILESCCCc1nn(-c2ccc(Cl)c(Cl)c2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C28H21Cl2FN4O3/c1-3-5-22-23(27(37)35(32-22)19-11-12-20(29)21(30)14-19)24-25(33-13-4-6-16(2)15-33)28(38)34(26(24)36)18-9-7-17(31)8-10-18/h4,6-15H,3,5H2,1-2H3
InChIKeyJUVBOWBKHQTQNV-UHFFFAOYSA-N
MW551.41 g/mol
LogP4.88
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate

1-(3,4-dichlorophenyl)-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate (PubChem CID 3333470) has the molecular formula C28H21Cl2FN4O3 and a molecular weight of 551.41 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
PubChem CID3333470
Molecular FormulaC28H21Cl2FN4O3
Molecular Weight551.41 g/mol
Exact Mass550.10
IUPAC Name1-(3,4-dichlorophenyl)-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
SMILESCCCc1nn(-c2ccc(Cl)c(Cl)c2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C28H21Cl2FN4O3/c1-3-5-22-23(27(37)35(32-22)19-11-12-20(29)21(30)14-19)24-25(33-13-4-6-16(2)15-33)28(38)34(26(24)36)18-9-7-17(31)8-10-18/h4,6-15H,3,5H2,1-2H3
InChIKeyJUVBOWBKHQTQNV-UHFFFAOYSA-N
XLogP4.88
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.41
LogP ≤ 54.88
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 1-(3,4-dichlorophenyl)-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate (CID 3333470) is 1-(3,4-dichlorophenyl)-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate is CCCc1nn(-c2ccc(Cl)c(Cl)c2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate?
The InChIKey is JUVBOWBKHQTQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2FN4O3/c1-3-5-22-23(27(37)35(32-22)19-11-12-20(29)21(30)14-19)24-25(33-13-4-6-16(2)15-33)28(38)34(26(24)36)18-9-7-17(31)8-10-18/h4,6-15H,3,5H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate?
1-(3,4-dichlorophenyl)-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate has a molecular weight of 551.41 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate is sourced from PubChem (CID 3333470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).