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

C21H12ClF3N2O3S — CID 86763278

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
SMILESCc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C21H12ClF3N2O3S/c1-10-9-15-18(31-10)17(11-5-7-12(8-6-11)20(29)30)26-27(15)19(28)16-13(21(23,24)25)3-2-4-14(16)22/h2-9H,1H3,(H,29,30)
InChIKeyIPRORBWTXQYWBO-UHFFFAOYSA-N
MW464.85 g/mol
LogP6.13
Rot. Bonds3

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid (PubChem CID 86763278) has the molecular formula C21H12ClF3N2O3S and a molecular weight of 464.85 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
PubChem CID86763278
Molecular FormulaC21H12ClF3N2O3S
Molecular Weight464.85 g/mol
Exact Mass464.02
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
SMILESCc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C21H12ClF3N2O3S/c1-10-9-15-18(31-10)17(11-5-7-12(8-6-11)20(29)30)26-27(15)19(28)16-13(21(23,24)25)3-2-4-14(16)22/h2-9H,1H3,(H,29,30)
InChIKeyIPRORBWTXQYWBO-UHFFFAOYSA-N
XLogP6.13
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.85
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-[2-chloro-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 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid (CID 86763278) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid is Cc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
The InChIKey is IPRORBWTXQYWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N2O3S/c1-10-9-15-18(31-10)17(11-5-7-12(8-6-11)20(29)30)26-27(15)19(28)16-13(21(23,24)25)3-2-4-14(16)22/h2-9H,1H3,(H,29,30).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid has a molecular weight of 464.85 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 86763278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).