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

C13H18BrN3O3 — CID 19565725

IUPACethyl (E)-3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)CCn1cc(Br)c(C)n1
InChIInChI=1S/C13H18BrN3O3/c1-4-20-13(19)7-9(2)15-12(18)5-6-17-8-11(14)10(3)16-17/h7-8H,4-6H2,1-3H3,(H,15,18)/b9-7+
InChIKeyAARXEMLXIVLALL-VQHVLOKHSA-N
MW344.21 g/mol
LogP1.93
Rot. Bonds6

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

ethyl (E)-3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]but-2-enoate (PubChem CID 19565725) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is ethyl (E)-3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]but-2-enoate
PubChem CID19565725
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Nameethyl (E)-3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)CCn1cc(Br)c(C)n1
InChIInChI=1S/C13H18BrN3O3/c1-4-20-13(19)7-9(2)15-12(18)5-6-17-8-11(14)10(3)16-17/h7-8H,4-6H2,1-3H3,(H,15,18)/b9-7+
InChIKeyAARXEMLXIVLALL-VQHVLOKHSA-N
XLogP1.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 51.93
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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Related Compounds

ethyl (E)-3-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]but-2-enoate
CID 19551869
methyl (E)-4-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]but-2-enoate
CID 118667788
ethyl (E)-3-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]but-2-enoate
CID 19262876
ethyl (E)-3-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]but-2-enoate
CID 19267467
ethyl (E)-3-[(1-ethyl-5-methylpyrazole-4-carbonyl)amino]but-2-enoate
CID 19280869
ethyl (E)-3-[(1,5-dimethylpyrazole-4-carbonyl)amino]but-2-enoate
CID 19474103
ethyl (E)-3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]but-2-enoate
CID 19474401
ethyl (E)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]but-2-enoate
CID 19474961
ethyl (E)-3-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]but-2-enoate
CID 19475167
ethyl (E)-3-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]but-2-enoate
CID 19476790
ethyl (E)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate
CID 19516993
ethyl (E)-3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate
CID 19517297

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]but-2-enoate (CID 19565725) is ethyl (E)-3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)CCn1cc(Br)c(C)n1.
What is the InChIKey of ethyl (E)-3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]but-2-enoate?
The InChIKey is AARXEMLXIVLALL-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-4-20-13(19)7-9(2)15-12(18)5-6-17-8-11(14)10(3)16-17/h7-8H,4-6H2,1-3H3,(H,15,18)/b9-7+.
What are the key properties of ethyl (E)-3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]but-2-enoate?
ethyl (E)-3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]but-2-enoate has a molecular weight of 344.21 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]but-2-enoate is sourced from PubChem (CID 19565725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).