4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(2-hydroxyethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid

C23H15ClF3N3O5S — CID 90466287

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(2-hydroxyethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(2-hydroxyethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid (PubChem CID 90466287) has the molecular formula C23H15ClF3N3O5S and a molecular weight of 537.90 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(2-hydroxyethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(2-hydroxyethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid
• PubChem CID: 90466287
• Molecular Formula: C23H15ClF3N3O5S
• Molecular Weight: 537.90 g/mol
• Exact Mass: 537.04
• IUPAC Name: 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(2-hydroxyethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)NCCO)sc23)cc1
• InChI: InChI=1S/C23H15ClF3N3O5S/c24-14-3-1-2-13(23(25,26)27)17(14)21(33)30-15-10-16(20(32)28-8-9-31)36-19(15)18(29-30)11-4-6-12(7-5-11)22(34)35/h1-7,10,31H,8-9H2,(H,28,32)(H,34,35)
• InChIKey: DDPPTLNGIBSQOC-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 121.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.90
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(2-hydroxyethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid?

The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(2-hydroxyethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid (CID 90466287) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(2-hydroxyethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid.

What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(2-hydroxyethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid?

The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(2-hydroxyethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)NCCO)sc23)cc1.

What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(2-hydroxyethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid?

The InChIKey is DDPPTLNGIBSQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N3O5S/c24-14-3-1-2-13(23(25,26)27)17(14)21(33)30-15-10-16(20(32)28-8-9-31)36-19(15)18(29-30)11-4-6-12(7-5-11)22(34)35/h1-7,10,31H,8-9H2,(H,28,32)(H,34,35).

What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(2-hydroxyethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid?

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(2-hydroxyethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid has a molecular weight of 537.90 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(2-hydroxyethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 90466287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).