ethyl 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylpropanoate

C13H22N2O2 — CID 23005995

IUPACethyl 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1c(C)nn(CC)c1C
InChIInChI=1S/C13H22N2O2/c1-6-15-11(5)12(10(4)14-15)8-9(3)13(16)17-7-2/h9H,6-8H2,1-5H3
InChIKeyJEWIYRAYHZEFEI-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.26
Rot. Bonds5

About ethyl 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylpropanoate

ethyl 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylpropanoate (PubChem CID 23005995) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylpropanoate
PubChem CID23005995
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nameethyl 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1c(C)nn(CC)c1C
InChIInChI=1S/C13H22N2O2/c1-6-15-11(5)12(10(4)14-15)8-9(3)13(16)17-7-2/h9H,6-8H2,1-5H3
InChIKeyJEWIYRAYHZEFEI-UHFFFAOYSA-N
XLogP2.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylpropanoate?
The IUPAC name of ethyl 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylpropanoate (CID 23005995) is ethyl 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylpropanoate is CCOC(=O)C(C)Cc1c(C)nn(CC)c1C.
What is the InChIKey of ethyl 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylpropanoate?
The InChIKey is JEWIYRAYHZEFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-6-15-11(5)12(10(4)14-15)8-9(3)13(16)17-7-2/h9H,6-8H2,1-5H3.
What are the key properties of ethyl 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylpropanoate?
ethyl 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylpropanoate has a molecular weight of 238.33 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methylpropanoate is sourced from PubChem (CID 23005995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).