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

C27H20ClFN4O3 — CID 3366993

IUPAC1-(3-chlorophenyl)-3-ethyl-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]pyrazol-5-olate
SMILESCCc1nn(-c2cccc(Cl)c2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C27H20ClFN4O3/c1-3-21-22(26(35)33(30-21)20-8-4-7-17(28)14-20)23-24(31-13-5-6-16(2)15-31)27(36)32(25(23)34)19-11-9-18(29)10-12-19/h4-15H,3H2,1-2H3
InChIKeyDTEDYHOKRDGDKX-UHFFFAOYSA-N
MW502.93 g/mol
LogP3.84
Rot. Bonds5

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

1-(3-chlorophenyl)-3-ethyl-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]pyrazol-5-olate (PubChem CID 3366993) has the molecular formula C27H20ClFN4O3 and a molecular weight of 502.93 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-ethyl-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]pyrazol-5-olate.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-ethyl-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]pyrazol-5-olate
PubChem CID3366993
Molecular FormulaC27H20ClFN4O3
Molecular Weight502.93 g/mol
Exact Mass502.12
IUPAC Name1-(3-chlorophenyl)-3-ethyl-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]pyrazol-5-olate
SMILESCCc1nn(-c2cccc(Cl)c2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C27H20ClFN4O3/c1-3-21-22(26(35)33(30-21)20-8-4-7-17(28)14-20)23-24(31-13-5-6-16(2)15-31)27(36)32(25(23)34)19-11-9-18(29)10-12-19/h4-15H,3H2,1-2H3
InChIKeyDTEDYHOKRDGDKX-UHFFFAOYSA-N
XLogP3.84
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.93
LogP ≤ 53.84
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-chlorophenyl)-3-ethyl-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]pyrazol-5-olate?
The IUPAC name of 1-(3-chlorophenyl)-3-ethyl-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]pyrazol-5-olate (CID 3366993) is 1-(3-chlorophenyl)-3-ethyl-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]pyrazol-5-olate.
What is the SMILES notation for 1-(3-chlorophenyl)-3-ethyl-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]pyrazol-5-olate?
The canonical SMILES for 1-(3-chlorophenyl)-3-ethyl-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]pyrazol-5-olate is CCc1nn(-c2cccc(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-chlorophenyl)-3-ethyl-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]pyrazol-5-olate?
The InChIKey is DTEDYHOKRDGDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O3/c1-3-21-22(26(35)33(30-21)20-8-4-7-17(28)14-20)23-24(31-13-5-6-16(2)15-31)27(36)32(25(23)34)19-11-9-18(29)10-12-19/h4-15H,3H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-3-ethyl-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]pyrazol-5-olate?
1-(3-chlorophenyl)-3-ethyl-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]pyrazol-5-olate has a molecular weight of 502.93 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-ethyl-4-[1-(4-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]pyrazol-5-olate is sourced from PubChem (CID 3366993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).