4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid

C23H17Cl2F3N2O3 — CID 73387702

About 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid

4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 73387702) has the molecular formula C23H17Cl2F3N2O3 and a molecular weight of 497.30 g/mol. Its IUPAC name is 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
• PubChem CID: 73387702
• Molecular Formula: C23H17Cl2F3N2O3
• Molecular Weight: 497.30 g/mol
• Exact Mass: 496.06
• IUPAC Name: 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid
• SMILES: CC1(C(=O)O)CC=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(Cl)c23)CC1
• InChI: InChI=1S/C23H17Cl2F3N2O3/c1-22(21(32)33)10-8-12(9-11-22)19-18-15(25)6-3-7-16(18)30(29-19)20(31)17-13(23(26,27)28)4-2-5-14(17)24/h2-8H,9-11H2,1H3,(H,32,33)
• InChIKey: OYBATLGLEZTBDT-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.30
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid (CID 73387702) is 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid is CC1(C(=O)O)CC=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(Cl)c23)CC1.

What is the InChIKey of 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?

The InChIKey is OYBATLGLEZTBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F3N2O3/c1-22(21(32)33)10-8-12(9-11-22)19-18-15(25)6-3-7-16(18)30(29-19)20(31)17-13(23(26,27)28)4-2-5-14(17)24/h2-8H,9-11H2,1H3,(H,32,33).

What are the key properties of 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid?

4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 497.30 g/mol, XLogP of 6.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-1-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 73387702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).