ethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C16H17BrF3N3O3S — CID 1222009

IUPACethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)sc(C)c1C
InChIInChI=1S/C16H17BrF3N3O3S/c1-5-26-15(25)11-7(2)9(4)27-14(11)21-10(24)6-23-8(3)12(17)13(22-23)16(18,19)20/h5-6H2,1-4H3,(H,21,24)
InChIKeyZZVXDWQJNCCJBG-UHFFFAOYSA-N
MW468.30 g/mol
LogP4.47
Rot. Bonds5

About ethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 1222009) has the molecular formula C16H17BrF3N3O3S and a molecular weight of 468.30 g/mol. Its IUPAC name is ethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID1222009
Molecular FormulaC16H17BrF3N3O3S
Molecular Weight468.30 g/mol
Exact Mass467.01
IUPAC Nameethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)sc(C)c1C
InChIInChI=1S/C16H17BrF3N3O3S/c1-5-26-15(25)11-7(2)9(4)27-14(11)21-10(24)6-23-8(3)12(17)13(22-23)16(18,19)20/h5-6H2,1-4H3,(H,21,24)
InChIKeyZZVXDWQJNCCJBG-UHFFFAOYSA-N
XLogP4.47
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.30
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 1222009) is ethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is ZZVXDWQJNCCJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF3N3O3S/c1-5-26-15(25)11-7(2)9(4)27-14(11)21-10(24)6-23-8(3)12(17)13(22-23)16(18,19)20/h5-6H2,1-4H3,(H,21,24).
What are the key properties of ethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 468.30 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 1222009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).