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

C21H12F4N2O3S — CID 90466577

IUPAC4-[1-[4-fluoro-2-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
SMILESCc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C21H12F4N2O3S/c1-10-8-16-18(31-10)17(11-2-4-12(5-3-11)20(29)30)26-27(16)19(28)14-7-6-13(22)9-15(14)21(23,24)25/h2-9H,1H3,(H,29,30)
InChIKeyRQMMMWRLISHJHT-UHFFFAOYSA-N
MW448.40 g/mol
LogP5.62
Rot. Bonds3

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

4-[1-[4-fluoro-2-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid (PubChem CID 90466577) has the molecular formula C21H12F4N2O3S and a molecular weight of 448.40 g/mol. Its IUPAC name is 4-[1-[4-fluoro-2-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[4-fluoro-2-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
PubChem CID90466577
Molecular FormulaC21H12F4N2O3S
Molecular Weight448.40 g/mol
Exact Mass448.05
IUPAC Name4-[1-[4-fluoro-2-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
SMILESCc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C21H12F4N2O3S/c1-10-8-16-18(31-10)17(11-2-4-12(5-3-11)20(29)30)26-27(16)19(28)14-7-6-13(22)9-15(14)21(23,24)25/h2-9H,1H3,(H,29,30)
InChIKeyRQMMMWRLISHJHT-UHFFFAOYSA-N
XLogP5.62
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-fluoro-2-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-[4-fluoro-2-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid (CID 90466577) is 4-[1-[4-fluoro-2-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[4-fluoro-2-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[4-fluoro-2-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid is Cc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 4-[1-[4-fluoro-2-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
The InChIKey is RQMMMWRLISHJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4N2O3S/c1-10-8-16-18(31-10)17(11-2-4-12(5-3-11)20(29)30)26-27(16)19(28)14-7-6-13(22)9-15(14)21(23,24)25/h2-9H,1H3,(H,29,30).
What are the key properties of 4-[1-[4-fluoro-2-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
4-[1-[4-fluoro-2-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid has a molecular weight of 448.40 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-fluoro-2-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 90466577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).