tert-butyl 2-(3-ethyl-5-methyl-1H-pyrazol-4-yl)acetate

C12H20N2O2 — CID 66707298

IUPACtert-butyl 2-(3-ethyl-5-methyl-1H-pyrazol-4-yl)acetate
SMILESCCc1n[nH]c(C)c1CC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-6-10-9(8(2)13-14-10)7-11(15)16-12(3,4)5/h6-7H2,1-5H3,(H,13,14)
InChIKeyCAYPYWPIJCMHLD-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.16
Rot. Bonds3

About tert-butyl 2-(3-ethyl-5-methyl-1H-pyrazol-4-yl)acetate

tert-butyl 2-(3-ethyl-5-methyl-1H-pyrazol-4-yl)acetate (PubChem CID 66707298) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl 2-(3-ethyl-5-methyl-1H-pyrazol-4-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-ethyl-5-methyl-1H-pyrazol-4-yl)acetate
PubChem CID66707298
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nametert-butyl 2-(3-ethyl-5-methyl-1H-pyrazol-4-yl)acetate
SMILESCCc1n[nH]c(C)c1CC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-6-10-9(8(2)13-14-10)7-11(15)16-12(3,4)5/h6-7H2,1-5H3,(H,13,14)
InChIKeyCAYPYWPIJCMHLD-UHFFFAOYSA-N
XLogP2.16
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-ethyl-5-methyl-1H-pyrazol-4-yl)acetate?
The IUPAC name of tert-butyl 2-(3-ethyl-5-methyl-1H-pyrazol-4-yl)acetate (CID 66707298) is tert-butyl 2-(3-ethyl-5-methyl-1H-pyrazol-4-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-ethyl-5-methyl-1H-pyrazol-4-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-ethyl-5-methyl-1H-pyrazol-4-yl)acetate is CCc1n[nH]c(C)c1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-ethyl-5-methyl-1H-pyrazol-4-yl)acetate?
The InChIKey is CAYPYWPIJCMHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-6-10-9(8(2)13-14-10)7-11(15)16-12(3,4)5/h6-7H2,1-5H3,(H,13,14).
What are the key properties of tert-butyl 2-(3-ethyl-5-methyl-1H-pyrazol-4-yl)acetate?
tert-butyl 2-(3-ethyl-5-methyl-1H-pyrazol-4-yl)acetate has a molecular weight of 224.30 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-ethyl-5-methyl-1H-pyrazol-4-yl)acetate is sourced from PubChem (CID 66707298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).