diethyl 2-acetamido-2-(4-pyrazol-1-ylbutyl)propanedioate

C16H25N3O5 — CID 57021196

IUPACdiethyl 2-acetamido-2-(4-pyrazol-1-ylbutyl)propanedioate
SMILESCCOC(=O)C(CCCCn1cccn1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C16H25N3O5/c1-4-23-14(21)16(18-13(3)20,15(22)24-5-2)9-6-7-11-19-12-8-10-17-19/h8,10,12H,4-7,9,11H2,1-3H3,(H,18,20)
InChIKeyRAEHVKMQPDKOSJ-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.05
Rot. Bonds10

About diethyl 2-acetamido-2-(4-pyrazol-1-ylbutyl)propanedioate

diethyl 2-acetamido-2-(4-pyrazol-1-ylbutyl)propanedioate (PubChem CID 57021196) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is diethyl 2-acetamido-2-(4-pyrazol-1-ylbutyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-(4-pyrazol-1-ylbutyl)propanedioate
PubChem CID57021196
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Namediethyl 2-acetamido-2-(4-pyrazol-1-ylbutyl)propanedioate
SMILESCCOC(=O)C(CCCCn1cccn1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C16H25N3O5/c1-4-23-14(21)16(18-13(3)20,15(22)24-5-2)9-6-7-11-19-12-8-10-17-19/h8,10,12H,4-7,9,11H2,1-3H3,(H,18,20)
InChIKeyRAEHVKMQPDKOSJ-UHFFFAOYSA-N
XLogP1.05
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-(4-pyrazol-1-ylbutyl)propanedioate?
The IUPAC name of diethyl 2-acetamido-2-(4-pyrazol-1-ylbutyl)propanedioate (CID 57021196) is diethyl 2-acetamido-2-(4-pyrazol-1-ylbutyl)propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-(4-pyrazol-1-ylbutyl)propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-(4-pyrazol-1-ylbutyl)propanedioate is CCOC(=O)C(CCCCn1cccn1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-(4-pyrazol-1-ylbutyl)propanedioate?
The InChIKey is RAEHVKMQPDKOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5/c1-4-23-14(21)16(18-13(3)20,15(22)24-5-2)9-6-7-11-19-12-8-10-17-19/h8,10,12H,4-7,9,11H2,1-3H3,(H,18,20).
What are the key properties of diethyl 2-acetamido-2-(4-pyrazol-1-ylbutyl)propanedioate?
diethyl 2-acetamido-2-(4-pyrazol-1-ylbutyl)propanedioate has a molecular weight of 339.39 g/mol, XLogP of 1.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-(4-pyrazol-1-ylbutyl)propanedioate is sourced from PubChem (CID 57021196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).