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

C24H17Cl2N3O4 — CID 134140572

IUPAC4-[1-(2,6-dichlorobenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]benzoic acid
SMILESCN(C)C(=O)c1ccc2c(-c3ccc(C(=O)O)cc3)nn(C(=O)c3c(Cl)cccc3Cl)c2c1
InChIInChI=1S/C24H17Cl2N3O4/c1-28(2)22(30)15-10-11-16-19(12-15)29(23(31)20-17(25)4-3-5-18(20)26)27-21(16)13-6-8-14(9-7-13)24(32)33/h3-12H,1-2H3,(H,32,33)
InChIKeyNGUSBJZTNCYXBU-UHFFFAOYSA-N
MW482.32 g/mol
LogP5.10
Rot. Bonds4

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

4-[1-(2,6-dichlorobenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]benzoic acid (PubChem CID 134140572) has the molecular formula C24H17Cl2N3O4 and a molecular weight of 482.32 g/mol. Its IUPAC name is 4-[1-(2,6-dichlorobenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2,6-dichlorobenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]benzoic acid
PubChem CID134140572
Molecular FormulaC24H17Cl2N3O4
Molecular Weight482.32 g/mol
Exact Mass481.06
IUPAC Name4-[1-(2,6-dichlorobenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]benzoic acid
SMILESCN(C)C(=O)c1ccc2c(-c3ccc(C(=O)O)cc3)nn(C(=O)c3c(Cl)cccc3Cl)c2c1
InChIInChI=1S/C24H17Cl2N3O4/c1-28(2)22(30)15-10-11-16-19(12-15)29(23(31)20-17(25)4-3-5-18(20)26)27-21(16)13-6-8-14(9-7-13)24(32)33/h3-12H,1-2H3,(H,32,33)
InChIKeyNGUSBJZTNCYXBU-UHFFFAOYSA-N
XLogP5.10
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.32
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-dichlorobenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(2,6-dichlorobenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]benzoic acid (CID 134140572) is 4-[1-(2,6-dichlorobenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2,6-dichlorobenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(2,6-dichlorobenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]benzoic acid is CN(C)C(=O)c1ccc2c(-c3ccc(C(=O)O)cc3)nn(C(=O)c3c(Cl)cccc3Cl)c2c1.
What is the InChIKey of 4-[1-(2,6-dichlorobenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]benzoic acid?
The InChIKey is NGUSBJZTNCYXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N3O4/c1-28(2)22(30)15-10-11-16-19(12-15)29(23(31)20-17(25)4-3-5-18(20)26)27-21(16)13-6-8-14(9-7-13)24(32)33/h3-12H,1-2H3,(H,32,33).
What are the key properties of 4-[1-(2,6-dichlorobenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]benzoic acid?
4-[1-(2,6-dichlorobenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]benzoic acid has a molecular weight of 482.32 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-dichlorobenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]benzoic acid is sourced from PubChem (CID 134140572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).