[2-(2,5-difluorophenyl)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate

C16H12F2N2O3S — CID 30179966

IUPAC[2-(2,5-difluorophenyl)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(C)c2sc(C(=O)OCC(=O)c3cc(F)ccc3F)cc12
InChIInChI=1S/C16H12F2N2O3S/c1-8-10-6-14(24-15(10)20(2)19-8)16(22)23-7-13(21)11-5-9(17)3-4-12(11)18/h3-6H,7H2,1-2H3
InChIKeyIRBVETBLDKUELR-UHFFFAOYSA-N
MW350.35 g/mol
LogP3.26
Rot. Bonds4

About [2-(2,5-difluorophenyl)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate

[2-(2,5-difluorophenyl)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 30179966) has the molecular formula C16H12F2N2O3S and a molecular weight of 350.35 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID30179966
Molecular FormulaC16H12F2N2O3S
Molecular Weight350.35 g/mol
Exact Mass350.05
IUPAC Name[2-(2,5-difluorophenyl)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(C)c2sc(C(=O)OCC(=O)c3cc(F)ccc3F)cc12
InChIInChI=1S/C16H12F2N2O3S/c1-8-10-6-14(24-15(10)20(2)19-8)16(22)23-7-13(21)11-5-9(17)3-4-12(11)18/h3-6H,7H2,1-2H3
InChIKeyIRBVETBLDKUELR-UHFFFAOYSA-N
XLogP3.26
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 18169949
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16530098
[2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 5226523
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 18169936
[2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16604264
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16568972
(3,3-dimethyl-2-oxobutyl) 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633622
[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16604268
[2-oxo-2-[1-(4-sulfamoylphenyl)ethylamino]ethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16604266
(2-butoxy-2-oxoethyl) 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569064
2-methylpropyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 39903158
(2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2122510

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (CID 30179966) is [2-(2,5-difluorophenyl)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(C)c2sc(C(=O)OCC(=O)c3cc(F)ccc3F)cc12.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is IRBVETBLDKUELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O3S/c1-8-10-6-14(24-15(10)20(2)19-8)16(22)23-7-13(21)11-5-9(17)3-4-12(11)18/h3-6H,7H2,1-2H3.
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(2,5-difluorophenyl)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 350.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 30179966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).