3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid

C30H20N4O2 — CID 177237060

IUPAC3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nc(-c3ccc4nccnc4c3)cc2-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C30H20N4O2/c35-30(36)24-7-4-8-25(17-24)34-29(22-11-9-21(10-12-22)20-5-2-1-3-6-20)19-27(33-34)23-13-14-26-28(18-23)32-16-15-31-26/h1-19H,(H,35,36)
InChIKeyGXZKUXVXOPOTTP-UHFFFAOYSA-N
MW468.52 g/mol
LogP6.51
Rot. Bonds5

About 3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid

3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid (PubChem CID 177237060) has the molecular formula C30H20N4O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid
PubChem CID177237060
Molecular FormulaC30H20N4O2
Molecular Weight468.52 g/mol
Exact Mass468.16
IUPAC Name3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nc(-c3ccc4nccnc4c3)cc2-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C30H20N4O2/c35-30(36)24-7-4-8-25(17-24)34-29(22-11-9-21(10-12-22)20-5-2-1-3-6-20)19-27(33-34)23-13-14-26-28(18-23)32-16-15-31-26/h1-19H,(H,35,36)
InChIKeyGXZKUXVXOPOTTP-UHFFFAOYSA-N
XLogP6.51
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-quinoxalin-6-yl-3-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]pyrazol-1-yl]benzoic acid
CID 177236989
3-[3-(4-chlorophenyl)-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
CID 177237121
3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
CID 177237124
3-(5-phenylpyrazol-1-yl)benzoic acid
CID 16773226
3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
CID 177237137
3-[3-(5-phenylpyrazol-1-yl)phenyl]benzoic acid
CID 118577261
1,3,5-triphenylpyrazole
CID 626614
3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid
CID 24786705
2-[3-[4-(4-propoxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]pyridine-4-carboxylic acid
CID 177237061
[3-[3,5-bis[3-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 174683882
3-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid
CID 16776531
quinoxaline-6-carboxylic acid chloride
CID 86626600

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid (CID 177237060) is 3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2nc(-c3ccc4nccnc4c3)cc2-c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of 3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid?
The InChIKey is GXZKUXVXOPOTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N4O2/c35-30(36)24-7-4-8-25(17-24)34-29(22-11-9-21(10-12-22)20-5-2-1-3-6-20)19-27(33-34)23-13-14-26-28(18-23)32-16-15-31-26/h1-19H,(H,35,36).
What are the key properties of 3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid?
3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid has a molecular weight of 468.52 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 177237060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).