ethyl (E)-3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate

C12H16BrN3O3 — CID 19517297

IUPACethyl (E)-3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)Cn1cc(Br)c(C)n1
InChIInChI=1S/C12H16BrN3O3/c1-4-19-12(18)5-8(2)14-11(17)7-16-6-10(13)9(3)15-16/h5-6H,4,7H2,1-3H3,(H,14,17)/b8-5+
InChIKeySJNOHCWSQDMHIW-VMPITWQZSA-N
MW330.18 g/mol
LogP1.54
Rot. Bonds5

About ethyl (E)-3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate

ethyl (E)-3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate (PubChem CID 19517297) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is ethyl (E)-3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate
PubChem CID19517297
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Nameethyl (E)-3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)Cn1cc(Br)c(C)n1
InChIInChI=1S/C12H16BrN3O3/c1-4-19-12(18)5-8(2)14-11(17)7-16-6-10(13)9(3)15-16/h5-6H,4,7H2,1-3H3,(H,14,17)/b8-5+
InChIKeySJNOHCWSQDMHIW-VMPITWQZSA-N
XLogP1.54
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate (CID 19517297) is ethyl (E)-3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)Cn1cc(Br)c(C)n1.
What is the InChIKey of ethyl (E)-3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate?
The InChIKey is SJNOHCWSQDMHIW-VMPITWQZSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-4-19-12(18)5-8(2)14-11(17)7-16-6-10(13)9(3)15-16/h5-6H,4,7H2,1-3H3,(H,14,17)/b8-5+.
What are the key properties of ethyl (E)-3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate?
ethyl (E)-3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate has a molecular weight of 330.18 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate is sourced from PubChem (CID 19517297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).