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

C26H25FN4O2 — CID 178011996

IUPAC4-[6,6-diethyl-5-(4-fluorophenyl)-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
SMILESCCC1(CC)CN(c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2N1c1ccc(F)cc1
InChIInChI=1S/C26H25FN4O2/c1-3-26(4-2)16-30(20-9-5-17(6-10-20)25(32)33)23-14-22-18(15-28-29-22)13-24(23)31(26)21-11-7-19(27)8-12-21/h5-15H,3-4,16H2,1-2H3,(H,28,29)(H,32,33)
InChIKeyJBTVHWRHERJUTG-UHFFFAOYSA-N
MW444.51 g/mol
LogP6.25
Rot. Bonds5

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

4-[6,6-diethyl-5-(4-fluorophenyl)-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (PubChem CID 178011996) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[6,6-diethyl-5-(4-fluorophenyl)-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[6,6-diethyl-5-(4-fluorophenyl)-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
PubChem CID178011996
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name4-[6,6-diethyl-5-(4-fluorophenyl)-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
SMILESCCC1(CC)CN(c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2N1c1ccc(F)cc1
InChIInChI=1S/C26H25FN4O2/c1-3-26(4-2)16-30(20-9-5-17(6-10-20)25(32)33)23-14-22-18(15-28-29-22)13-24(23)31(26)21-11-7-19(27)8-12-21/h5-15H,3-4,16H2,1-2H3,(H,28,29)(H,32,33)
InChIKeyJBTVHWRHERJUTG-UHFFFAOYSA-N
XLogP6.25
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6,6-diethyl-5-(4-fluorophenyl)-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The IUPAC name of 4-[6,6-diethyl-5-(4-fluorophenyl)-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (CID 178011996) is 4-[6,6-diethyl-5-(4-fluorophenyl)-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.
What is the SMILES notation for 4-[6,6-diethyl-5-(4-fluorophenyl)-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The canonical SMILES for 4-[6,6-diethyl-5-(4-fluorophenyl)-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is CCC1(CC)CN(c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2N1c1ccc(F)cc1.
What is the InChIKey of 4-[6,6-diethyl-5-(4-fluorophenyl)-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The InChIKey is JBTVHWRHERJUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-3-26(4-2)16-30(20-9-5-17(6-10-20)25(32)33)23-14-22-18(15-28-29-22)13-24(23)31(26)21-11-7-19(27)8-12-21/h5-15H,3-4,16H2,1-2H3,(H,28,29)(H,32,33).
What are the key properties of 4-[6,6-diethyl-5-(4-fluorophenyl)-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
4-[6,6-diethyl-5-(4-fluorophenyl)-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid has a molecular weight of 444.51 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,6-diethyl-5-(4-fluorophenyl)-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is sourced from PubChem (CID 178011996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).