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

C21H11F5N2O3S — CID 177371109

IUPAC2-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)c(F)c1)nn2C(=O)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C21H11F5N2O3S/c1-9-7-15-18(32-9)17(10-5-6-11(20(30)31)14(23)8-10)27-28(15)19(29)16-12(21(24,25)26)3-2-4-13(16)22/h2-8H,1H3,(H,30,31)
InChIKeyYPRAWLAOYHTEPT-UHFFFAOYSA-N
MW466.39 g/mol
LogP5.76
Rot. Bonds3

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

2-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid (PubChem CID 177371109) has the molecular formula C21H11F5N2O3S and a molecular weight of 466.39 g/mol. Its IUPAC name is 2-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
PubChem CID177371109
Molecular FormulaC21H11F5N2O3S
Molecular Weight466.39 g/mol
Exact Mass466.04
IUPAC Name2-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)c(F)c1)nn2C(=O)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C21H11F5N2O3S/c1-9-7-15-18(32-9)17(10-5-6-11(20(30)31)14(23)8-10)27-28(15)19(29)16-12(21(24,25)26)3-2-4-13(16)22/h2-8H,1H3,(H,30,31)
InChIKeyYPRAWLAOYHTEPT-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid (CID 177371109) is 2-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 2-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)c(F)c1)nn2C(=O)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of 2-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
The InChIKey is YPRAWLAOYHTEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F5N2O3S/c1-9-7-15-18(32-9)17(10-5-6-11(20(30)31)14(23)8-10)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 2-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
2-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 2-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 177371109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).