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

C23H15ClF3N3O4S — CID 90466143

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid (PubChem CID 90466143) has the molecular formula C23H15ClF3N3O4S and a molecular weight of 521.90 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid
• PubChem CID: 90466143
• Molecular Formula: C23H15ClF3N3O4S
• Molecular Weight: 521.90 g/mol
• Exact Mass: 521.04
• IUPAC Name: 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid
• SMILES: CN(C)C(=O)c1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(Cl)cccc1C(F)(F)F
• InChI: InChI=1S/C23H15ClF3N3O4S/c1-29(2)20(31)16-10-15-19(35-16)18(11-6-8-12(9-7-11)22(33)34)28-30(15)21(32)17-13(23(25,26)27)4-3-5-14(17)24/h3-10H,1-2H3,(H,33,34)
• InChIKey: LXWAVSCVHDURGB-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.90
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid (CID 90466143) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid.

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

The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid is CN(C)C(=O)c1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(Cl)cccc1C(F)(F)F.

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

The InChIKey is LXWAVSCVHDURGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N3O4S/c1-29(2)20(31)16-10-15-19(35-16)18(11-6-8-12(9-7-11)22(33)34)28-30(15)21(32)17-13(23(25,26)27)4-3-5-14(17)24/h3-10H,1-2H3,(H,33,34).

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid has a molecular weight of 521.90 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 90466143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).