dimethyl 1-[[4-(trifluoromethyl)thiophen-2-yl]methyl]pyrazole-3,5-dicarboxylate

C13H11F3N2O4S — CID 166283160

IUPACdimethyl 1-[[4-(trifluoromethyl)thiophen-2-yl]methyl]pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(Cc2cc(C(F)(F)F)cs2)n1
InChIInChI=1S/C13H11F3N2O4S/c1-21-11(19)9-4-10(12(20)22-2)18(17-9)5-8-3-7(6-23-8)13(14,15)16/h3-4,6H,5H2,1-2H3
InChIKeyGQXVKIMVOIEQFD-UHFFFAOYSA-N
MW348.30 g/mol
LogP2.58
Rot. Bonds4

About dimethyl 1-[[4-(trifluoromethyl)thiophen-2-yl]methyl]pyrazole-3,5-dicarboxylate

dimethyl 1-[[4-(trifluoromethyl)thiophen-2-yl]methyl]pyrazole-3,5-dicarboxylate (PubChem CID 166283160) has the molecular formula C13H11F3N2O4S and a molecular weight of 348.30 g/mol. Its IUPAC name is dimethyl 1-[[4-(trifluoromethyl)thiophen-2-yl]methyl]pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[[4-(trifluoromethyl)thiophen-2-yl]methyl]pyrazole-3,5-dicarboxylate
PubChem CID166283160
Molecular FormulaC13H11F3N2O4S
Molecular Weight348.30 g/mol
Exact Mass348.04
IUPAC Namedimethyl 1-[[4-(trifluoromethyl)thiophen-2-yl]methyl]pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(Cc2cc(C(F)(F)F)cs2)n1
InChIInChI=1S/C13H11F3N2O4S/c1-21-11(19)9-4-10(12(20)22-2)18(17-9)5-8-3-7(6-23-8)13(14,15)16/h3-4,6H,5H2,1-2H3
InChIKeyGQXVKIMVOIEQFD-UHFFFAOYSA-N
XLogP2.58
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[[4-(trifluoromethyl)thiophen-2-yl]methyl]pyrazole-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[[4-(trifluoromethyl)thiophen-2-yl]methyl]pyrazole-3,5-dicarboxylate (CID 166283160) is dimethyl 1-[[4-(trifluoromethyl)thiophen-2-yl]methyl]pyrazole-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[[4-(trifluoromethyl)thiophen-2-yl]methyl]pyrazole-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[[4-(trifluoromethyl)thiophen-2-yl]methyl]pyrazole-3,5-dicarboxylate is COC(=O)c1cc(C(=O)OC)n(Cc2cc(C(F)(F)F)cs2)n1.
What is the InChIKey of dimethyl 1-[[4-(trifluoromethyl)thiophen-2-yl]methyl]pyrazole-3,5-dicarboxylate?
The InChIKey is GQXVKIMVOIEQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O4S/c1-21-11(19)9-4-10(12(20)22-2)18(17-9)5-8-3-7(6-23-8)13(14,15)16/h3-4,6H,5H2,1-2H3.
What are the key properties of dimethyl 1-[[4-(trifluoromethyl)thiophen-2-yl]methyl]pyrazole-3,5-dicarboxylate?
dimethyl 1-[[4-(trifluoromethyl)thiophen-2-yl]methyl]pyrazole-3,5-dicarboxylate has a molecular weight of 348.30 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[[4-(trifluoromethyl)thiophen-2-yl]methyl]pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 166283160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).