3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid

C21H11F5N2O3S — CID 90466724

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

3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid (PubChem CID 90466724) has the molecular formula C21H11F5N2O3S and a molecular weight of 466.39 g/mol. Its IUPAC name is 3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
• PubChem CID: 90466724
• Molecular Formula: C21H11F5N2O3S
• Molecular Weight: 466.39 g/mol
• Exact Mass: 466.04
• IUPAC Name: 3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
• SMILES: Cc1cc2c(s1)c(-c1ccc(C(=O)O)cc1F)nn2C(=O)c1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C21H11F5N2O3S/c1-9-7-15-18(32-9)17(11-6-5-10(20(30)31)8-14(11)23)27-28(15)19(29)16-12(21(24,25)26)3-2-4-13(16)22/h2-8H,1H3,(H,30,31)
• InChIKey: YRBJFKGJXNJUHE-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.39
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid (CID 90466724) is 3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid.

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

The canonical SMILES for 3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid is Cc1cc2c(s1)c(-c1ccc(C(=O)O)cc1F)nn2C(=O)c1c(F)cccc1C(F)(F)F.

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

The InChIKey is YRBJFKGJXNJUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F5N2O3S/c1-9-7-15-18(32-9)17(11-6-5-10(20(30)31)8-14(11)23)27-28(15)19(29)16-12(21(24,25)26)3-2-4-13(16)22/h2-8H,1H3,(H,30,31).

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

3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid has a molecular weight of 466.39 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 90466724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).