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

C16H15BrF3N3O5S — CID 19268187

IUPAC2-O-ethyl 4-O-methyl 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)OC)c1C
InChIInChI=1S/C16H15BrF3N3O5S/c1-5-28-15(26)10-6(2)7(14(25)27-4)13(29-10)21-12(24)9-8(17)11(16(18,19)20)23(3)22-9/h5H2,1-4H3,(H,21,24)
InChIKeyLDZUATPKAAQYKL-UHFFFAOYSA-N
MW498.28 g/mol
LogP3.79
Rot. Bonds5

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

2-O-ethyl 4-O-methyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19268187) has the molecular formula C16H15BrF3N3O5S and a molecular weight of 498.28 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19268187
Molecular FormulaC16H15BrF3N3O5S
Molecular Weight498.28 g/mol
Exact Mass496.99
IUPAC Name2-O-ethyl 4-O-methyl 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)OC)c1C
InChIInChI=1S/C16H15BrF3N3O5S/c1-5-28-15(26)10-6(2)7(14(25)27-4)13(29-10)21-12(24)9-8(17)11(16(18,19)20)23(3)22-9/h5H2,1-4H3,(H,21,24)
InChIKeyLDZUATPKAAQYKL-UHFFFAOYSA-N
XLogP3.79
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.28
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19268187) is 2-O-ethyl 4-O-methyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 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)OC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-methyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is LDZUATPKAAQYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N3O5S/c1-5-28-15(26)10-6(2)7(14(25)27-4)13(29-10)21-12(24)9-8(17)11(16(18,19)20)23(3)22-9/h5H2,1-4H3,(H,21,24).
What are the key properties of 2-O-ethyl 4-O-methyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 498.28 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19268187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).