4-[5-(4-fluorophenyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-5-ium-8-yl]benzoic acid

C23H18FN4O2+ — CID 178011989

IUPAC4-[5-(4-fluorophenyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-5-ium-8-yl]benzoic acid
SMILESCC1=[N+](c2ccc(F)cc2)c2cc3cn[nH]c3cc2N(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C23H17FN4O2/c1-14-13-27(18-6-2-15(3-7-18)23(29)30)21-11-20-16(12-25-26-20)10-22(21)28(14)19-8-4-17(24)5-9-19/h2-12H,13H2,1H3,(H-,25,26,29,30)/p+1
InChIKeySVXUBKIUCGAOFK-UHFFFAOYSA-O
MW401.42 g/mol
LogP4.85
Rot. Bonds3

About 4-[5-(4-fluorophenyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-5-ium-8-yl]benzoic acid

4-[5-(4-fluorophenyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-5-ium-8-yl]benzoic acid (PubChem CID 178011989) has the molecular formula C23H18FN4O2+ and a molecular weight of 401.42 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-5-ium-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-5-ium-8-yl]benzoic acid
PubChem CID178011989
Molecular FormulaC23H18FN4O2+
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name4-[5-(4-fluorophenyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-5-ium-8-yl]benzoic acid
SMILESCC1=[N+](c2ccc(F)cc2)c2cc3cn[nH]c3cc2N(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C23H17FN4O2/c1-14-13-27(18-6-2-15(3-7-18)23(29)30)21-11-20-16(12-25-26-20)10-22(21)28(14)19-8-4-17(24)5-9-19/h2-12H,13H2,1H3,(H-,25,26,29,30)/p+1
InChIKeySVXUBKIUCGAOFK-UHFFFAOYSA-O
XLogP4.85
TPSA72.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[5-(4-fluorophenyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-5-ium-8-yl]benzoic acid 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-[5-(4-fluorophenyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-5-ium-8-yl]benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-5-ium-8-yl]benzoic acid (CID 178011989) is 4-[5-(4-fluorophenyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-5-ium-8-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-5-ium-8-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-5-ium-8-yl]benzoic acid is CC1=[N+](c2ccc(F)cc2)c2cc3cn[nH]c3cc2N(c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-5-ium-8-yl]benzoic acid?
The InChIKey is SVXUBKIUCGAOFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H17FN4O2/c1-14-13-27(18-6-2-15(3-7-18)23(29)30)21-11-20-16(12-25-26-20)10-22(21)28(14)19-8-4-17(24)5-9-19/h2-12H,13H2,1H3,(H-,25,26,29,30)/p+1.
What are the key properties of 4-[5-(4-fluorophenyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-5-ium-8-yl]benzoic acid?
4-[5-(4-fluorophenyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-5-ium-8-yl]benzoic acid has a molecular weight of 401.42 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-5-ium-8-yl]benzoic acid is sourced from PubChem (CID 178011989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).