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

C13H22N2O2 — CID 64662065

IUPACethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)butanoate
SMILESCCOC(=O)C(CC)n1nc(C)c(CC)c1C
InChIInChI=1S/C13H22N2O2/c1-6-11-9(4)14-15(10(11)5)12(7-2)13(16)17-8-3/h12H,6-8H2,1-5H3
InChIKeyWJMFWRDQPCCGQP-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.58
Rot. Bonds5

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

ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)butanoate (PubChem CID 64662065) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)butanoate
PubChem CID64662065
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nameethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)butanoate
SMILESCCOC(=O)C(CC)n1nc(C)c(CC)c1C
InChIInChI=1S/C13H22N2O2/c1-6-11-9(4)14-15(10(11)5)12(7-2)13(16)17-8-3/h12H,6-8H2,1-5H3
InChIKeyWJMFWRDQPCCGQP-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)butanoate?
The IUPAC name of ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)butanoate (CID 64662065) is ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)butanoate.
What is the SMILES notation for ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)butanoate?
The canonical SMILES for ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)butanoate is CCOC(=O)C(CC)n1nc(C)c(CC)c1C.
What is the InChIKey of ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)butanoate?
The InChIKey is WJMFWRDQPCCGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-6-11-9(4)14-15(10(11)5)12(7-2)13(16)17-8-3/h12H,6-8H2,1-5H3.
What are the key properties of ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)butanoate?
ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)butanoate has a molecular weight of 238.33 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)butanoate is sourced from PubChem (CID 64662065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).