4-[9-fluoro-5-(4-fluoro-3-hydroxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid

C24H20F2N4O3 — CID 178012173

About 4-[9-fluoro-5-(4-fluoro-3-hydroxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid

4-[9-fluoro-5-(4-fluoro-3-hydroxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (PubChem CID 178012173) has the molecular formula C24H20F2N4O3 and a molecular weight of 450.45 g/mol. Its IUPAC name is 4-[9-fluoro-5-(4-fluoro-3-hydroxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[9-fluoro-5-(4-fluoro-3-hydroxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
• PubChem CID: 178012173
• Molecular Formula: C24H20F2N4O3
• Molecular Weight: 450.45 g/mol
• Exact Mass: 450.15
• IUPAC Name: 4-[9-fluoro-5-(4-fluoro-3-hydroxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
• SMILES: CC1(C)CN(c2ccc(C(=O)O)cc2)c2c(cc3cn[nH]c3c2F)N1c1ccc(F)c(O)c1
• InChI: InChI=1S/C24H20F2N4O3/c1-24(2)12-29(15-5-3-13(4-6-15)23(32)33)22-18(9-14-11-27-28-21(14)20(22)26)30(24)16-7-8-17(25)19(31)10-16/h3-11,31H,12H2,1-2H3,(H,27,28)(H,32,33)
• InChIKey: VCXBNOUKRRZGGU-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 92.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.45
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[9-fluoro-5-(4-fluoro-3-hydroxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?

The IUPAC name of 4-[9-fluoro-5-(4-fluoro-3-hydroxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (CID 178012173) is 4-[9-fluoro-5-(4-fluoro-3-hydroxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.

What is the SMILES notation for 4-[9-fluoro-5-(4-fluoro-3-hydroxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?

The canonical SMILES for 4-[9-fluoro-5-(4-fluoro-3-hydroxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is CC1(C)CN(c2ccc(C(=O)O)cc2)c2c(cc3cn[nH]c3c2F)N1c1ccc(F)c(O)c1.

What is the InChIKey of 4-[9-fluoro-5-(4-fluoro-3-hydroxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?

The InChIKey is VCXBNOUKRRZGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O3/c1-24(2)12-29(15-5-3-13(4-6-15)23(32)33)22-18(9-14-11-27-28-21(14)20(22)26)30(24)16-7-8-17(25)19(31)10-16/h3-11,31H,12H2,1-2H3,(H,27,28)(H,32,33).

What are the key properties of 4-[9-fluoro-5-(4-fluoro-3-hydroxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?

4-[9-fluoro-5-(4-fluoro-3-hydroxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid has a molecular weight of 450.45 g/mol, XLogP of 5.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-fluoro-5-(4-fluoro-3-hydroxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is sourced from PubChem (CID 178012173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).