diethyl 2-methyl-2-[(1-methylpyrazol-3-yl)methyl]propanedioate

C13H20N2O4 — CID 103972610

IUPACdiethyl 2-methyl-2-[(1-methylpyrazol-3-yl)methyl]propanedioate
SMILESCCOC(=O)C(C)(Cc1ccn(C)n1)C(=O)OCC
InChIInChI=1S/C13H20N2O4/c1-5-18-11(16)13(3,12(17)19-6-2)9-10-7-8-15(4)14-10/h7-8H,5-6,9H2,1-4H3
InChIKeyWXYAXJUERGPUKM-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.10
Rot. Bonds6

About diethyl 2-methyl-2-[(1-methylpyrazol-3-yl)methyl]propanedioate

diethyl 2-methyl-2-[(1-methylpyrazol-3-yl)methyl]propanedioate (PubChem CID 103972610) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is diethyl 2-methyl-2-[(1-methylpyrazol-3-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[(1-methylpyrazol-3-yl)methyl]propanedioate
PubChem CID103972610
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Namediethyl 2-methyl-2-[(1-methylpyrazol-3-yl)methyl]propanedioate
SMILESCCOC(=O)C(C)(Cc1ccn(C)n1)C(=O)OCC
InChIInChI=1S/C13H20N2O4/c1-5-18-11(16)13(3,12(17)19-6-2)9-10-7-8-15(4)14-10/h7-8H,5-6,9H2,1-4H3
InChIKeyWXYAXJUERGPUKM-UHFFFAOYSA-N
XLogP1.10
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.10
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[(1-methylpyrazol-3-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[(1-methylpyrazol-3-yl)methyl]propanedioate (CID 103972610) is diethyl 2-methyl-2-[(1-methylpyrazol-3-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[(1-methylpyrazol-3-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[(1-methylpyrazol-3-yl)methyl]propanedioate is CCOC(=O)C(C)(Cc1ccn(C)n1)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-2-[(1-methylpyrazol-3-yl)methyl]propanedioate?
The InChIKey is WXYAXJUERGPUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-5-18-11(16)13(3,12(17)19-6-2)9-10-7-8-15(4)14-10/h7-8H,5-6,9H2,1-4H3.
What are the key properties of diethyl 2-methyl-2-[(1-methylpyrazol-3-yl)methyl]propanedioate?
diethyl 2-methyl-2-[(1-methylpyrazol-3-yl)methyl]propanedioate has a molecular weight of 268.31 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[(1-methylpyrazol-3-yl)methyl]propanedioate is sourced from PubChem (CID 103972610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).