3-(4-carboxyphenyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid

C23H12ClF3N2O5 — CID 73295248

IUPAC3-(4-carboxyphenyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)O)ccc23)cc1
InChIInChI=1S/C23H12ClF3N2O5/c24-16-3-1-2-15(23(25,26)27)18(16)20(30)29-17-10-13(22(33)34)8-9-14(17)19(28-29)11-4-6-12(7-5-11)21(31)32/h1-10H,(H,31,32)(H,33,34)
InChIKeyRQBDVVCZSCAYQL-UHFFFAOYSA-N
MW488.81 g/mol
LogP5.46
Rot. Bonds4

About 3-(4-carboxyphenyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid

3-(4-carboxyphenyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid (PubChem CID 73295248) has the molecular formula C23H12ClF3N2O5 and a molecular weight of 488.81 g/mol. Its IUPAC name is 3-(4-carboxyphenyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid.

Molecular Properties

Compound Name3-(4-carboxyphenyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid
PubChem CID73295248
Molecular FormulaC23H12ClF3N2O5
Molecular Weight488.81 g/mol
Exact Mass488.04
IUPAC Name3-(4-carboxyphenyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)O)ccc23)cc1
InChIInChI=1S/C23H12ClF3N2O5/c24-16-3-1-2-15(23(25,26)27)18(16)20(30)29-17-10-13(22(33)34)8-9-14(17)19(28-29)11-4-6-12(7-5-11)21(31)32/h1-10H,(H,31,32)(H,33,34)
InChIKeyRQBDVVCZSCAYQL-UHFFFAOYSA-N
XLogP5.46
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.81
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-1h-Indazol-3-Yl}benzoic Acid
CID 68159303
4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-4-Fluoro-1h-Indazol-3-Yl}-3-Fluorobenzoic Acid
CID 88920218
4-[1-(2,6-Dichlorobenzoyl)indazol-3-yl]benzoic acid
CID 60162553
4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)-2-hydroxybenzoic acid
CID 68278907
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-methoxybenzoic acid
CID 68278937
Sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoate
CID 68279056
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 73293431
3-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920230
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid
CID 88920235
2-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920270
4-[6-(Azetidine-1-carbonyl)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 72943688
US10221142, Example 21A
CID 122458080

Frequently Asked Questions

What is the IUPAC name of 3-(4-carboxyphenyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid?
The IUPAC name of 3-(4-carboxyphenyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid (CID 73295248) is 3-(4-carboxyphenyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid.
What is the SMILES notation for 3-(4-carboxyphenyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid?
The canonical SMILES for 3-(4-carboxyphenyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)O)ccc23)cc1.
What is the InChIKey of 3-(4-carboxyphenyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid?
The InChIKey is RQBDVVCZSCAYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClF3N2O5/c24-16-3-1-2-15(23(25,26)27)18(16)20(30)29-17-10-13(22(33)34)8-9-14(17)19(28-29)11-4-6-12(7-5-11)21(31)32/h1-10H,(H,31,32)(H,33,34).
What are the key properties of 3-(4-carboxyphenyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid?
3-(4-carboxyphenyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid has a molecular weight of 488.81 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxyphenyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid is sourced from PubChem (CID 73295248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).