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

C27H21FN4O3 — CID 3258480

IUPAC4-[1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate
SMILESCc1ccc[n+](C2=C(c3c(-c4ccccc4)nn(C)c3[O-])C(=O)N(Cc3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C27H21FN4O3/c1-17-7-6-14-31(15-17)24-22(21-23(29-30(2)25(21)33)19-8-4-3-5-9-19)26(34)32(27(24)35)16-18-10-12-20(28)13-11-18/h3-15H,16H2,1-2H3
InChIKeyRMMLQXLWYYFMNG-UHFFFAOYSA-N
MW468.49 g/mol
LogP2.83
Rot. Bonds5

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

4-[1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate (PubChem CID 3258480) has the molecular formula C27H21FN4O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is 4-[1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate.

Molecular Properties

Compound Name4-[1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate
PubChem CID3258480
Molecular FormulaC27H21FN4O3
Molecular Weight468.49 g/mol
Exact Mass468.16
IUPAC Name4-[1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate
SMILESCc1ccc[n+](C2=C(c3c(-c4ccccc4)nn(C)c3[O-])C(=O)N(Cc3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C27H21FN4O3/c1-17-7-6-14-31(15-17)24-22(21-23(29-30(2)25(21)33)19-8-4-3-5-9-19)26(34)32(27(24)35)16-18-10-12-20(28)13-11-18/h3-15H,16H2,1-2H3
InChIKeyRMMLQXLWYYFMNG-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
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'}

Analyze 4-[1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate?
The IUPAC name of 4-[1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate (CID 3258480) is 4-[1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate.
What is the SMILES notation for 4-[1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate?
The canonical SMILES for 4-[1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate is Cc1ccc[n+](C2=C(c3c(-c4ccccc4)nn(C)c3[O-])C(=O)N(Cc3ccc(F)cc3)C2=O)c1.
What is the InChIKey of 4-[1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate?
The InChIKey is RMMLQXLWYYFMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O3/c1-17-7-6-14-31(15-17)24-22(21-23(29-30(2)25(21)33)19-8-4-3-5-9-19)26(34)32(27(24)35)16-18-10-12-20(28)13-11-18/h3-15H,16H2,1-2H3.
What are the key properties of 4-[1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate?
4-[1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate has a molecular weight of 468.49 g/mol, XLogP of 2.83, 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)methyl]-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-1-methyl-3-phenylpyrazol-5-olate is sourced from PubChem (CID 3258480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).