4-[3-(2,6-dichloroanilino)indazol-1-yl]benzoic acid

C20H13Cl2N3O2 — CID 134146033

IUPAC4-[3-(2,6-dichloroanilino)indazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(Nc3c(Cl)cccc3Cl)c3ccccc32)cc1
InChIInChI=1S/C20H13Cl2N3O2/c21-15-5-3-6-16(22)18(15)23-19-14-4-1-2-7-17(14)25(24-19)13-10-8-12(9-11-13)20(26)27/h1-11H,(H,23,24)(H,26,27)
InChIKeyYVIYQAPTGRAYCO-UHFFFAOYSA-N
MW398.25 g/mol
LogP5.77
Rot. Bonds4

About 4-[3-(2,6-dichloroanilino)indazol-1-yl]benzoic acid

4-[3-(2,6-dichloroanilino)indazol-1-yl]benzoic acid (PubChem CID 134146033) has the molecular formula C20H13Cl2N3O2 and a molecular weight of 398.25 g/mol. Its IUPAC name is 4-[3-(2,6-dichloroanilino)indazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichloroanilino)indazol-1-yl]benzoic acid
PubChem CID134146033
Molecular FormulaC20H13Cl2N3O2
Molecular Weight398.25 g/mol
Exact Mass397.04
IUPAC Name4-[3-(2,6-dichloroanilino)indazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(Nc3c(Cl)cccc3Cl)c3ccccc32)cc1
InChIInChI=1S/C20H13Cl2N3O2/c21-15-5-3-6-16(22)18(15)23-19-14-4-1-2-7-17(14)25(24-19)13-10-8-12(9-11-13)20(26)27/h1-11H,(H,23,24)(H,26,27)
InChIKeyYVIYQAPTGRAYCO-UHFFFAOYSA-N
XLogP5.77
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.25
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2,6-Dichlorobenzoyl)indazol-1-yl]benzoic acid
CID 118142071
4-[3-[(2,6-Dichlorophenyl)methyl]indazol-1-yl]benzoic acid
CID 134154628
4-[3-(2,6-Dichloroanilino)-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid
CID 134142378
4-[3-(2,6-dichloro-N-methylanilino)indazol-1-yl]benzoic acid
CID 134153013
2-[[2-(2,6-Dichlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid
CID 2727741
3-Chloro-4-{3-[2-(4-chloro-phenyl)-5,6-difluoro-2H-indazol-3-yl]-3-cyclohexyl-ureido}-benzoic acid
CID 45110886
4-[3-[2-chloro-N-methyl-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid
CID 122454718
4-[3-[2-Chloro-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid
CID 122454842
5-Chloro-4-[5-chloro-3-(4-chloro-2-fluorophenyl)indazol-1-yl]-2-fluorobenzoic acid
CID 135357121
4-[6-Chloro-3-(4-chlorophenyl)indazol-1-yl]benzoic acid
CID 9842994
3-[[6-(2-chloroanilino)-1H-indazol-3-yl]carbamoyl]benzoic acid
CID 11281224
4-{3-Benzyl-3-[2-(4-chloro-phenyl)-2H-indazol-3-yl]-ureido}-3-chloro-benzoic acid
CID 45110745

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dichloroanilino)indazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(2,6-dichloroanilino)indazol-1-yl]benzoic acid (CID 134146033) is 4-[3-(2,6-dichloroanilino)indazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichloroanilino)indazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2,6-dichloroanilino)indazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nc(Nc3c(Cl)cccc3Cl)c3ccccc32)cc1.
What is the InChIKey of 4-[3-(2,6-dichloroanilino)indazol-1-yl]benzoic acid?
The InChIKey is YVIYQAPTGRAYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O2/c21-15-5-3-6-16(22)18(15)23-19-14-4-1-2-7-17(14)25(24-19)13-10-8-12(9-11-13)20(26)27/h1-11H,(H,23,24)(H,26,27).
What are the key properties of 4-[3-(2,6-dichloroanilino)indazol-1-yl]benzoic acid?
4-[3-(2,6-dichloroanilino)indazol-1-yl]benzoic acid has a molecular weight of 398.25 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dichloroanilino)indazol-1-yl]benzoic acid is sourced from PubChem (CID 134146033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).