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

C24H15ClF3N3O4S — CID 90466286

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid (PubChem CID 90466286) has the molecular formula C24H15ClF3N3O4S and a molecular weight of 533.92 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid
• PubChem CID: 90466286
• Molecular Formula: C24H15ClF3N3O4S
• Molecular Weight: 533.92 g/mol
• Exact Mass: 533.04
• IUPAC Name: 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)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)NC4CC4)sc23)cc1
• InChI: InChI=1S/C24H15ClF3N3O4S/c25-15-3-1-2-14(24(26,27)28)18(15)22(33)31-16-10-17(21(32)29-13-8-9-13)36-20(16)19(30-31)11-4-6-12(7-5-11)23(34)35/h1-7,10,13H,8-9H2,(H,29,32)(H,34,35)
• InChIKey: CHLFGJMFUAGYMU-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.92
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid (CID 90466286) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid.

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

The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)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)NC4CC4)sc23)cc1.

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

The InChIKey is CHLFGJMFUAGYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N3O4S/c25-15-3-1-2-14(24(26,27)28)18(15)22(33)31-16-10-17(21(32)29-13-8-9-13)36-20(16)19(30-31)11-4-6-12(7-5-11)23(34)35/h1-7,10,13H,8-9H2,(H,29,32)(H,34,35).

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid has a molecular weight of 533.92 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 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-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 90466286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).