ethyl (E)-3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]but-2-enoate

C13H19N3O3 — CID 19474401

IUPACethyl (E)-3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1cn(CC)nc1C
InChIInChI=1S/C13H19N3O3/c1-5-16-8-11(10(4)15-16)13(18)14-9(3)7-12(17)19-6-2/h7-8H,5-6H2,1-4H3,(H,14,18)/b9-7+
InChIKeyBVFQBFSFIBNBOX-VQHVLOKHSA-N
MW265.31 g/mol
LogP1.41
Rot. Bonds5

About ethyl (E)-3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]but-2-enoate

ethyl (E)-3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]but-2-enoate (PubChem CID 19474401) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl (E)-3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]but-2-enoate
PubChem CID19474401
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nameethyl (E)-3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1cn(CC)nc1C
InChIInChI=1S/C13H19N3O3/c1-5-16-8-11(10(4)15-16)13(18)14-9(3)7-12(17)19-6-2/h7-8H,5-6H2,1-4H3,(H,14,18)/b9-7+
InChIKeyBVFQBFSFIBNBOX-VQHVLOKHSA-N
XLogP1.41
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.41
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-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]but-2-enoate (CID 19474401) is ethyl (E)-3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)c1cn(CC)nc1C.
What is the InChIKey of ethyl (E)-3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]but-2-enoate?
The InChIKey is BVFQBFSFIBNBOX-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-5-16-8-11(10(4)15-16)13(18)14-9(3)7-12(17)19-6-2/h7-8H,5-6H2,1-4H3,(H,14,18)/b9-7+.
What are the key properties of ethyl (E)-3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]but-2-enoate?
ethyl (E)-3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]but-2-enoate has a molecular weight of 265.31 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 19474401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).