1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide.

Thiophene carboxamides

Organic compounds

Organoheterocyclic compounds

Thiophenes

Thiophene carboxylic acids and derivatives

Calculated Property

kind Value Source
logP 2.84 ALOGPS
logS -3.9 ALOGPS
Water Solubility 4.21e-02 g/l ALOGPS
logP 2.43 ChemAxon
IUPAC Name 1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide ChemAxon
Traditional IUPAC Name 1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carboxamide ChemAxon
Molecular Weight 309.331 ChemAxon
Monoisotopic Weight 309.021737952 ChemAxon
SMILES CN1N=C(C2=C1SC(=C2)C(=O)NCCS)C(F)(F)F ChemAxon
Molecular Formula C10H10F3N3OS2 ChemAxon
InChI InChI=1S/C10H10F3N3OS2/c1-16-9-5(7(15-16)10(11,12)13)4-6(19-9)8(17)14-2-3-18/h4,18H,2-3H2,1H3,(H,14,17) ChemAxon
InChIKey InChIKey=HDKGQVZBBSICLG-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 46.92 ChemAxon
Refractivity 79.16 ChemAxon
Polarizability 27.77 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 10.07 ChemAxon
pKa (strongest basic) -1.3 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Caspase-1 : in Human