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

C24H21FN4O3 — CID 178012065

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

4-[(6R)-5-(4-fluorophenyl)-6-(hydroxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (PubChem CID 178012065) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is 4-[(6R)-5-(4-fluorophenyl)-6-(hydroxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(6R)-5-(4-fluorophenyl)-6-(hydroxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
• PubChem CID: 178012065
• Molecular Formula: C24H21FN4O3
• Molecular Weight: 432.46 g/mol
• Exact Mass: 432.16
• IUPAC Name: 4-[(6R)-5-(4-fluorophenyl)-6-(hydroxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
• SMILES: C[C@]1(CO)CN(c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2N1c1ccc(F)cc1
• InChI: InChI=1S/C24H21FN4O3/c1-24(14-30)13-28(18-6-2-15(3-7-18)23(31)32)21-11-20-16(12-26-27-20)10-22(21)29(24)19-8-4-17(25)5-9-19/h2-12,30H,13-14H2,1H3,(H,26,27)(H,31,32)/t24-/m1/s1
• InChIKey: QVSIDERIYMRIPZ-XMMPIXPASA-N
• XLogP: 4.44
• TPSA: 92.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.46
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-5-(4-fluorophenyl)-6-(hydroxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?

The IUPAC name of 4-[(6R)-5-(4-fluorophenyl)-6-(hydroxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (CID 178012065) is 4-[(6R)-5-(4-fluorophenyl)-6-(hydroxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.

What is the SMILES notation for 4-[(6R)-5-(4-fluorophenyl)-6-(hydroxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?

The canonical SMILES for 4-[(6R)-5-(4-fluorophenyl)-6-(hydroxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is C[C@]1(CO)CN(c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2N1c1ccc(F)cc1.

What is the InChIKey of 4-[(6R)-5-(4-fluorophenyl)-6-(hydroxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?

The InChIKey is QVSIDERIYMRIPZ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-24(14-30)13-28(18-6-2-15(3-7-18)23(31)32)21-11-20-16(12-26-27-20)10-22(21)29(24)19-8-4-17(25)5-9-19/h2-12,30H,13-14H2,1H3,(H,26,27)(H,31,32)/t24-/m1/s1.

What are the key properties of 4-[(6R)-5-(4-fluorophenyl)-6-(hydroxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?

4-[(6R)-5-(4-fluorophenyl)-6-(hydroxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid has a molecular weight of 432.46 g/mol, XLogP of 4.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-5-(4-fluorophenyl)-6-(hydroxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is sourced from PubChem (CID 178012065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).