diethyl 2-methyl-2-pyrazol-1-ylpropanedioate

C11H16N2O4 — CID 126673792

IUPACdiethyl 2-methyl-2-pyrazol-1-ylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)n1cccn1
InChIInChI=1S/C11H16N2O4/c1-4-16-9(14)11(3,10(15)17-5-2)13-8-6-7-12-13/h6-8H,4-5H2,1-3H3
InChIKeyJWZGQYRSTKWVRG-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.72
Rot. Bonds5

About diethyl 2-methyl-2-pyrazol-1-ylpropanedioate

diethyl 2-methyl-2-pyrazol-1-ylpropanedioate (PubChem CID 126673792) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is diethyl 2-methyl-2-pyrazol-1-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-pyrazol-1-ylpropanedioate
PubChem CID126673792
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Namediethyl 2-methyl-2-pyrazol-1-ylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)n1cccn1
InChIInChI=1S/C11H16N2O4/c1-4-16-9(14)11(3,10(15)17-5-2)13-8-6-7-12-13/h6-8H,4-5H2,1-3H3
InChIKeyJWZGQYRSTKWVRG-UHFFFAOYSA-N
XLogP0.72
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(3-iodopyrazol-1-yl)-2-methylpropanedioate
CID 154668909
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(pyrazol-1-ylmethyl)propanoic acid
CID 76518935
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 3-hydroxy-2,2-dimethyl-3-pyrrol-1-ylbutanoate
CID 14005041
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2-bromo-3-pyrazol-1-ylpropanoate
CID 134975467
3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate
CID 21329498
ethyl 4-oxo-5-pyrazol-1-ylpentanoate
CID 103484644
ethyl 2-(4-aminotriazol-2-yl)-2-methylpropanoate
CID 165480559
2-fluoro-2-methyl-3-pyrazol-1-ylpropanoic acid
CID 84654305
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
diethyl 2,2-ditert-butylpropanedioate
CID 141391919

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-pyrazol-1-ylpropanedioate?
The IUPAC name of diethyl 2-methyl-2-pyrazol-1-ylpropanedioate (CID 126673792) is diethyl 2-methyl-2-pyrazol-1-ylpropanedioate.
What is the SMILES notation for diethyl 2-methyl-2-pyrazol-1-ylpropanedioate?
The canonical SMILES for diethyl 2-methyl-2-pyrazol-1-ylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)n1cccn1.
What is the InChIKey of diethyl 2-methyl-2-pyrazol-1-ylpropanedioate?
The InChIKey is JWZGQYRSTKWVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-4-16-9(14)11(3,10(15)17-5-2)13-8-6-7-12-13/h6-8H,4-5H2,1-3H3.
What are the key properties of diethyl 2-methyl-2-pyrazol-1-ylpropanedioate?
diethyl 2-methyl-2-pyrazol-1-ylpropanedioate has a molecular weight of 240.26 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-pyrazol-1-ylpropanedioate is sourced from PubChem (CID 126673792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).