3-[5-quinoxalin-6-yl-3-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]pyrazol-1-yl]benzoic acid

C32H21F3N4O3 — CID 177236989

IUPAC3-[5-quinoxalin-6-yl-3-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nc(-c3ccc(-c4ccc(OCC(F)(F)F)cc4)cc3)cc2-c2ccc3nccnc3c2)c1
InChIInChI=1S/C32H21F3N4O3/c33-32(34,35)19-42-26-11-8-21(9-12-26)20-4-6-22(7-5-20)28-18-30(23-10-13-27-29(17-23)37-15-14-36-27)39(38-28)25-3-1-2-24(16-25)31(40)41/h1-18H,19H2,(H,40,41)
InChIKeyYUEHAGSSKWDZLY-UHFFFAOYSA-N
MW566.54 g/mol
LogP7.46
Rot. Bonds7

About 3-[5-quinoxalin-6-yl-3-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]pyrazol-1-yl]benzoic acid

3-[5-quinoxalin-6-yl-3-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]pyrazol-1-yl]benzoic acid (PubChem CID 177236989) has the molecular formula C32H21F3N4O3 and a molecular weight of 566.54 g/mol. Its IUPAC name is 3-[5-quinoxalin-6-yl-3-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-quinoxalin-6-yl-3-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]pyrazol-1-yl]benzoic acid
PubChem CID177236989
Molecular FormulaC32H21F3N4O3
Molecular Weight566.54 g/mol
Exact Mass566.16
IUPAC Name3-[5-quinoxalin-6-yl-3-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nc(-c3ccc(-c4ccc(OCC(F)(F)F)cc4)cc3)cc2-c2ccc3nccnc3c2)c1
InChIInChI=1S/C32H21F3N4O3/c33-32(34,35)19-42-26-11-8-21(9-12-26)20-4-6-22(7-5-20)28-18-30(23-10-13-27-29(17-23)37-15-14-36-27)39(38-28)25-3-1-2-24(16-25)31(40)41/h1-18H,19H2,(H,40,41)
InChIKeyYUEHAGSSKWDZLY-UHFFFAOYSA-N
XLogP7.46
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.54
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid
CID 177237060
2-[3-[4-(4-propoxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]pyridine-4-carboxylic acid
CID 177237061
3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
CID 177237137
3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
CID 177237124
3-[3-(4-chlorophenyl)-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
CID 177237121
6-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-1-[3-(1H-tetrazol-5-yl)phenyl]pyrazol-5-yl]quinoxaline
CID 177237043
3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid
CID 24786705
3-(4-methoxyphenyl)-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole
CID 16751865
1-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethanone
CID 176900313
4-[1-phenyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-5-yl]benzamide
CID 138740322
3-(tetrazol-1-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 18158615
[3-[3,5-bis[3-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 174683882

Frequently Asked Questions

What is the IUPAC name of 3-[5-quinoxalin-6-yl-3-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-quinoxalin-6-yl-3-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]pyrazol-1-yl]benzoic acid (CID 177236989) is 3-[5-quinoxalin-6-yl-3-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-quinoxalin-6-yl-3-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-quinoxalin-6-yl-3-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]pyrazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2nc(-c3ccc(-c4ccc(OCC(F)(F)F)cc4)cc3)cc2-c2ccc3nccnc3c2)c1.
What is the InChIKey of 3-[5-quinoxalin-6-yl-3-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]pyrazol-1-yl]benzoic acid?
The InChIKey is YUEHAGSSKWDZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F3N4O3/c33-32(34,35)19-42-26-11-8-21(9-12-26)20-4-6-22(7-5-20)28-18-30(23-10-13-27-29(17-23)37-15-14-36-27)39(38-28)25-3-1-2-24(16-25)31(40)41/h1-18H,19H2,(H,40,41).
What are the key properties of 3-[5-quinoxalin-6-yl-3-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]pyrazol-1-yl]benzoic acid?
3-[5-quinoxalin-6-yl-3-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]pyrazol-1-yl]benzoic acid has a molecular weight of 566.54 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-quinoxalin-6-yl-3-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 177236989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).