diethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C17H17BrF3N3O5S — CID 19268169

IUPACdiethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)c(C(=O)OCC)c1C
InChIInChI=1S/C17H17BrF3N3O5S/c1-5-28-15(26)8-7(3)11(16(27)29-6-2)30-14(8)22-13(25)10-9(18)12(17(19,20)21)24(4)23-10/h5-6H2,1-4H3,(H,22,25)
InChIKeyZAWNROLLYQULBP-UHFFFAOYSA-N
MW512.30 g/mol
LogP4.18
Rot. Bonds6

About diethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19268169) has the molecular formula C17H17BrF3N3O5S and a molecular weight of 512.30 g/mol. Its IUPAC name is diethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19268169
Molecular FormulaC17H17BrF3N3O5S
Molecular Weight512.30 g/mol
Exact Mass511.00
IUPAC Namediethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)c(C(=O)OCC)c1C
InChIInChI=1S/C17H17BrF3N3O5S/c1-5-28-15(26)8-7(3)11(16(27)29-6-2)30-14(8)22-13(25)10-9(18)12(17(19,20)21)24(4)23-10/h5-6H2,1-4H3,(H,22,25)
InChIKeyZAWNROLLYQULBP-UHFFFAOYSA-N
XLogP4.18
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.30
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19268169) is diethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is ZAWNROLLYQULBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3N3O5S/c1-5-28-15(26)8-7(3)11(16(27)29-6-2)30-14(8)22-13(25)10-9(18)12(17(19,20)21)24(4)23-10/h5-6H2,1-4H3,(H,22,25).
What are the key properties of diethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 512.30 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19268169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).