diethyl 2-(3-iodopyrazol-1-yl)-2-methylpropanedioate

C11H15IN2O4 — CID 154668909

IUPACdiethyl 2-(3-iodopyrazol-1-yl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)n1ccc(I)n1
InChIInChI=1S/C11H15IN2O4/c1-4-17-9(15)11(3,10(16)18-5-2)14-7-6-8(12)13-14/h6-7H,4-5H2,1-3H3
InChIKeyXUTMWBFMXJBTQW-UHFFFAOYSA-N
MW366.16 g/mol
LogP1.33
Rot. Bonds5

About diethyl 2-(3-iodopyrazol-1-yl)-2-methylpropanedioate

diethyl 2-(3-iodopyrazol-1-yl)-2-methylpropanedioate (PubChem CID 154668909) has the molecular formula C11H15IN2O4 and a molecular weight of 366.16 g/mol. Its IUPAC name is diethyl 2-(3-iodopyrazol-1-yl)-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(3-iodopyrazol-1-yl)-2-methylpropanedioate
PubChem CID154668909
Molecular FormulaC11H15IN2O4
Molecular Weight366.16 g/mol
Exact Mass366.01
IUPAC Namediethyl 2-(3-iodopyrazol-1-yl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)n1ccc(I)n1
InChIInChI=1S/C11H15IN2O4/c1-4-17-9(15)11(3,10(16)18-5-2)14-7-6-8(12)13-14/h6-7H,4-5H2,1-3H3
InChIKeyXUTMWBFMXJBTQW-UHFFFAOYSA-N
XLogP1.33
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.16
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-methyl-2-pyrazol-1-ylpropanedioate
CID 126673792
ethyl 1-(2-methylbutan-2-yl)pyrazole-3-carboxylate
CID 139319900
2-(3-ethoxycarbonylpyrazol-1-yl)-2-methylpropanoic acid
CID 122171661
ethyl 2-[3-(azidomethyl)pyrazol-1-yl]-2-methylpropanoate
CID 164570531
diethyl 2-methyl-2-[(1-methylpyrazol-3-yl)methyl]propanedioate
CID 103972610
ethyl 2-(4-iodophenyl)-2-methylpropanoate
CID 18801050
diethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate
CID 103972554
ethyl (2R)-2-amino-2-(1,3-dimethylpyrazol-4-yl)propanoate
CID 125482052
ethyl 2,2-dimethyl-3-oxo-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 12687559
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2-methyl-2-(6-methyl-3-pyridinyl)propanoate
CID 63158204
ethyl 2-(4-aminotriazol-2-yl)-2-methylpropanoate
CID 165480559

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-iodopyrazol-1-yl)-2-methylpropanedioate?
The IUPAC name of diethyl 2-(3-iodopyrazol-1-yl)-2-methylpropanedioate (CID 154668909) is diethyl 2-(3-iodopyrazol-1-yl)-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-(3-iodopyrazol-1-yl)-2-methylpropanedioate?
The canonical SMILES for diethyl 2-(3-iodopyrazol-1-yl)-2-methylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)n1ccc(I)n1.
What is the InChIKey of diethyl 2-(3-iodopyrazol-1-yl)-2-methylpropanedioate?
The InChIKey is XUTMWBFMXJBTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O4/c1-4-17-9(15)11(3,10(16)18-5-2)14-7-6-8(12)13-14/h6-7H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(3-iodopyrazol-1-yl)-2-methylpropanedioate?
diethyl 2-(3-iodopyrazol-1-yl)-2-methylpropanedioate has a molecular weight of 366.16 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-iodopyrazol-1-yl)-2-methylpropanedioate is sourced from PubChem (CID 154668909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).