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

C21H11F5N2O3S — CID 90466724

IUPAC3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
SMILESCc1cc2c(s1)c(-c1ccc(C(=O)O)cc1F)nn2C(=O)c1c(F)cccc1C(F)(F)F
InChIInChI=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)
InChIKeyYRBJFKGJXNJUHE-UHFFFAOYSA-N
MW466.39 g/mol
LogP5.76
Rot. Bonds3

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 Name3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
PubChem CID90466724
Molecular FormulaC21H11F5N2O3S
Molecular Weight466.39 g/mol
Exact Mass466.04
IUPAC Name3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
SMILESCc1cc2c(s1)c(-c1ccc(C(=O)O)cc1F)nn2C(=O)c1c(F)cccc1C(F)(F)F
InChIInChI=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)
InChIKeyYRBJFKGJXNJUHE-UHFFFAOYSA-N
XLogP5.76
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.39
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).