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

C25H20F2N4O4 — CID 178012072

IUPAC4-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
SMILESCC1(C)CN(c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2N1c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C25H20F2N4O4/c1-24(2)13-30(16-5-3-14(4-6-16)23(32)33)19-11-18-15(12-28-29-18)9-20(19)31(24)17-7-8-21-22(10-17)35-25(26,27)34-21/h3-12H,13H2,1-2H3,(H,28,29)(H,32,33)
InChIKeyRUHGOAZEEWIMRC-UHFFFAOYSA-N
MW478.46 g/mol
LogP5.65
Rot. Bonds3

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

4-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (PubChem CID 178012072) has the molecular formula C25H20F2N4O4 and a molecular weight of 478.46 g/mol. Its IUPAC name is 4-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
PubChem CID178012072
Molecular FormulaC25H20F2N4O4
Molecular Weight478.46 g/mol
Exact Mass478.15
IUPAC Name4-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
SMILESCC1(C)CN(c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2N1c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C25H20F2N4O4/c1-24(2)13-30(16-5-3-14(4-6-16)23(32)33)19-11-18-15(12-28-29-18)9-20(19)31(24)17-7-8-21-22(10-17)35-25(26,27)34-21/h3-12H,13H2,1-2H3,(H,28,29)(H,32,33)
InChIKeyRUHGOAZEEWIMRC-UHFFFAOYSA-N
XLogP5.65
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.46
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[7-amino-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethyl-6-[(Z)-prop-1-enyl]-2H-quinoxalin-1-yl]benzoic acid
CID 178012014
4-[(6R)-5-(4-fluorophenyl)-6-(hydroxymethyl)-6-methyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
CID 178012065
4-[5-(4-fluorophenyl)spiro[1,7-dihydropyrazolo[4,3-g]quinoxaline-6,1'-cyclopentane]-8-yl]benzoic acid
CID 178012108
4-[9-fluoro-5-(4-fluoro-3-hydroxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
CID 178012173
4-[9-fluoro-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
CID 178012103
4-[5-(4-fluorophenyl)-7-oxo-1,6-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
CID 178012120
4-[9-fluoro-5-(4-fluoro-3-propan-2-yloxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
CID 178012143
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid
CID 178012169
5-(4-fluorophenyl)-6,6-dimethyl-8-(oxan-4-ylmethyl)-1,7-dihydropyrazolo[4,3-g]quinoxaline
CID 178011982
3-[9-fluoro-5-(4-fluoro-3-methoxyphenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid
CID 178012004
4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285051
4-[7-amino-6-methanimidoyl-3,3-dimethyl-4-(2-methyl-4-pyridinyl)-2H-quinoxalin-1-yl]benzoic acid
CID 178011972

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The IUPAC name of 4-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid (CID 178012072) is 4-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid.
What is the SMILES notation for 4-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The canonical SMILES for 4-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is CC1(C)CN(c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2N1c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 4-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
The InChIKey is RUHGOAZEEWIMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O4/c1-24(2)13-30(16-5-3-14(4-6-16)23(32)33)19-11-18-15(12-28-29-18)9-20(19)31(24)17-7-8-21-22(10-17)35-25(26,27)34-21/h3-12H,13H2,1-2H3,(H,28,29)(H,32,33).
What are the key properties of 4-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid?
4-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid has a molecular weight of 478.46 g/mol, XLogP of 5.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzoic acid is sourced from PubChem (CID 178012072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).