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

C12H17N3O3 — CID 19516993

IUPACethyl (E)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)Cn1ccc(C)n1
InChIInChI=1S/C12H17N3O3/c1-4-18-12(17)7-10(3)13-11(16)8-15-6-5-9(2)14-15/h5-7H,4,8H2,1-3H3,(H,13,16)/b10-7+
InChIKeyBDYRGAPFAZXPMP-JXMROGBWSA-N
MW251.29 g/mol
LogP0.77
Rot. Bonds5

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

ethyl (E)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate (PubChem CID 19516993) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is ethyl (E)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate
PubChem CID19516993
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nameethyl (E)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)Cn1ccc(C)n1
InChIInChI=1S/C12H17N3O3/c1-4-18-12(17)7-10(3)13-11(16)8-15-6-5-9(2)14-15/h5-7H,4,8H2,1-3H3,(H,13,16)/b10-7+
InChIKeyBDYRGAPFAZXPMP-JXMROGBWSA-N
XLogP0.77
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.77
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-(3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate (CID 19516993) is ethyl (E)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)Cn1ccc(C)n1.
What is the InChIKey of ethyl (E)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate?
The InChIKey is BDYRGAPFAZXPMP-JXMROGBWSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-4-18-12(17)7-10(3)13-11(16)8-15-6-5-9(2)14-15/h5-7H,4,8H2,1-3H3,(H,13,16)/b10-7+.
What are the key properties of ethyl (E)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate?
ethyl (E)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate has a molecular weight of 251.29 g/mol, XLogP of 0.77, 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-(3-methylpyrazol-1-yl)acetyl]amino]but-2-enoate is sourced from PubChem (CID 19516993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).