4-[3-(2,6-dichloro-N-methylanilino)indazol-1-yl]benzoic acid

C21H15Cl2N3O2 — CID 134153013

IUPAC4-[3-(2,6-dichloro-N-methylanilino)indazol-1-yl]benzoic acid
SMILESCN(c1c(Cl)cccc1Cl)c1nn(-c2ccc(C(=O)O)cc2)c2ccccc12
InChIInChI=1S/C21H15Cl2N3O2/c1-25(19-16(22)6-4-7-17(19)23)20-15-5-2-3-8-18(15)26(24-20)14-11-9-13(10-12-14)21(27)28/h2-12H,1H3,(H,27,28)
InChIKeyQETOUYDAQCBBHM-UHFFFAOYSA-N
MW412.28 g/mol
LogP5.80
Rot. Bonds4

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

4-[3-(2,6-dichloro-N-methylanilino)indazol-1-yl]benzoic acid (PubChem CID 134153013) has the molecular formula C21H15Cl2N3O2 and a molecular weight of 412.28 g/mol. Its IUPAC name is 4-[3-(2,6-dichloro-N-methylanilino)indazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichloro-N-methylanilino)indazol-1-yl]benzoic acid
PubChem CID134153013
Molecular FormulaC21H15Cl2N3O2
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name4-[3-(2,6-dichloro-N-methylanilino)indazol-1-yl]benzoic acid
SMILESCN(c1c(Cl)cccc1Cl)c1nn(-c2ccc(C(=O)O)cc2)c2ccccc12
InChIInChI=1S/C21H15Cl2N3O2/c1-25(19-16(22)6-4-7-17(19)23)20-15-5-2-3-8-18(15)26(24-20)14-11-9-13(10-12-14)21(27)28/h2-12H,1H3,(H,27,28)
InChIKeyQETOUYDAQCBBHM-UHFFFAOYSA-N
XLogP5.80
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.28
LogP ≤ 55.80
H-Bond Donors ≤ 51
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-Dichloroanilino)indazol-1-yl]benzoic acid
CID 134146033
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
4-{3-Benzyl-3-[2-(4-chloro-phenyl)-2H-indazol-3-yl]-ureido}-3-chloro-benzoic acid
CID 45110745
4-{3-Butyl-3-[2-(4-chloro-phenyl)-2H-indazol-3-yl]-ureido}-3-chloro-benzoic acid
CID 45110747

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dichloro-N-methylanilino)indazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(2,6-dichloro-N-methylanilino)indazol-1-yl]benzoic acid (CID 134153013) is 4-[3-(2,6-dichloro-N-methylanilino)indazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichloro-N-methylanilino)indazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2,6-dichloro-N-methylanilino)indazol-1-yl]benzoic acid is CN(c1c(Cl)cccc1Cl)c1nn(-c2ccc(C(=O)O)cc2)c2ccccc12.
What is the InChIKey of 4-[3-(2,6-dichloro-N-methylanilino)indazol-1-yl]benzoic acid?
The InChIKey is QETOUYDAQCBBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O2/c1-25(19-16(22)6-4-7-17(19)23)20-15-5-2-3-8-18(15)26(24-20)14-11-9-13(10-12-14)21(27)28/h2-12H,1H3,(H,27,28).
What are the key properties of 4-[3-(2,6-dichloro-N-methylanilino)indazol-1-yl]benzoic acid?
4-[3-(2,6-dichloro-N-methylanilino)indazol-1-yl]benzoic acid has a molecular weight of 412.28 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dichloro-N-methylanilino)indazol-1-yl]benzoic acid is sourced from PubChem (CID 134153013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).