4-[5-(4-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]-2-methoxybenzoic acid

C25H23FN4O3 — CID 178011961

IUPAC4-[5-(4-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]-2-methoxybenzoic acid
SMILESCOc1cc(N2CC(C)(C)N(c3ccc(F)cc3)c3cc4cn[nH]c4cc32)ccc1C(=O)O
InChIInChI=1S/C25H23FN4O3/c1-25(2)14-29(18-8-9-19(24(31)32)23(11-18)33-3)21-12-20-15(13-27-28-20)10-22(21)30(25)17-6-4-16(26)5-7-17/h4-13H,14H2,1-3H3,(H,27,28)(H,31,32)
InChIKeyQPTZPSKEELFNEO-UHFFFAOYSA-N
MW446.48 g/mol
LogP5.48
Rot. Bonds4

About 4-[5-(4-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]-2-methoxybenzoic acid

4-[5-(4-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]-2-methoxybenzoic acid (PubChem CID 178011961) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]-2-methoxybenzoic acid
PubChem CID178011961
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name4-[5-(4-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]-2-methoxybenzoic acid
SMILESCOc1cc(N2CC(C)(C)N(c3ccc(F)cc3)c3cc4cn[nH]c4cc32)ccc1C(=O)O
InChIInChI=1S/C25H23FN4O3/c1-25(2)14-29(18-8-9-19(24(31)32)23(11-18)33-3)21-12-20-15(13-27-28-20)10-22(21)30(25)17-6-4-16(26)5-7-17/h4-13H,14H2,1-3H3,(H,27,28)(H,31,32)
InChIKeyQPTZPSKEELFNEO-UHFFFAOYSA-N
XLogP5.48
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]-2-methoxybenzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]-2-methoxybenzoic acid (CID 178011961) is 4-[5-(4-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]-2-methoxybenzoic acid is COc1cc(N2CC(C)(C)N(c3ccc(F)cc3)c3cc4cn[nH]c4cc32)ccc1C(=O)O.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]-2-methoxybenzoic acid?
The InChIKey is QPTZPSKEELFNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-25(2)14-29(18-8-9-19(24(31)32)23(11-18)33-3)21-12-20-15(13-27-28-20)10-22(21)30(25)17-6-4-16(26)5-7-17/h4-13H,14H2,1-3H3,(H,27,28)(H,31,32).
What are the key properties of 4-[5-(4-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]-2-methoxybenzoic acid?
4-[5-(4-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]-2-methoxybenzoic acid has a molecular weight of 446.48 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 178011961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).