tert-butyl 3-ethyl-1-methylpyrazole-5-carboxylate

C11H18N2O2 — CID 66120943

IUPACtert-butyl 3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1cc(C(=O)OC(C)(C)C)n(C)n1
InChIInChI=1S/C11H18N2O2/c1-6-8-7-9(13(5)12-8)10(14)15-11(2,3)4/h7H,6H2,1-5H3
InChIKeyVLPUPSUZYNMKMC-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.94
Rot. Bonds2

About tert-butyl 3-ethyl-1-methylpyrazole-5-carboxylate

tert-butyl 3-ethyl-1-methylpyrazole-5-carboxylate (PubChem CID 66120943) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is tert-butyl 3-ethyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-1-methylpyrazole-5-carboxylate
PubChem CID66120943
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nametert-butyl 3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1cc(C(=O)OC(C)(C)C)n(C)n1
InChIInChI=1S/C11H18N2O2/c1-6-8-7-9(13(5)12-8)10(14)15-11(2,3)4/h7H,6H2,1-5H3
InChIKeyVLPUPSUZYNMKMC-UHFFFAOYSA-N
XLogP1.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-1-methylpyrazole-5-carboxylate (CID 66120943) is tert-butyl 3-ethyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-1-methylpyrazole-5-carboxylate is CCc1cc(C(=O)OC(C)(C)C)n(C)n1.
What is the InChIKey of tert-butyl 3-ethyl-1-methylpyrazole-5-carboxylate?
The InChIKey is VLPUPSUZYNMKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-6-8-7-9(13(5)12-8)10(14)15-11(2,3)4/h7H,6H2,1-5H3.
What are the key properties of tert-butyl 3-ethyl-1-methylpyrazole-5-carboxylate?
tert-butyl 3-ethyl-1-methylpyrazole-5-carboxylate has a molecular weight of 210.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 66120943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).