tert-butyl 3,4,5-trimethylpyrazole-1-carboxylate;ethane

C13H24N2O2 — CID 143769979

IUPACtert-butyl 3,4,5-trimethylpyrazole-1-carboxylate;ethane
SMILESCC.Cc1nn(C(=O)OC(C)(C)C)c(C)c1C
InChIInChI=1S/C11H18N2O2.C2H6/c1-7-8(2)12-13(9(7)3)10(14)15-11(4,5)6;1-2/h1-6H3;1-2H3
InChIKeyVCTGDMUPDAFGMP-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.62
Rot. Bonds

About tert-butyl 3,4,5-trimethylpyrazole-1-carboxylate;ethane

tert-butyl 3,4,5-trimethylpyrazole-1-carboxylate;ethane (PubChem CID 143769979) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl 3,4,5-trimethylpyrazole-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3,4,5-trimethylpyrazole-1-carboxylate;ethane
PubChem CID143769979
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl 3,4,5-trimethylpyrazole-1-carboxylate;ethane
SMILESCC.Cc1nn(C(=O)OC(C)(C)C)c(C)c1C
InChIInChI=1S/C11H18N2O2.C2H6/c1-7-8(2)12-13(9(7)3)10(14)15-11(4,5)6;1-2/h1-6H3;1-2H3
InChIKeyVCTGDMUPDAFGMP-UHFFFAOYSA-N
XLogP3.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4,5-trimethylpyrazole-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3,4,5-trimethylpyrazole-1-carboxylate;ethane (CID 143769979) is tert-butyl 3,4,5-trimethylpyrazole-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3,4,5-trimethylpyrazole-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3,4,5-trimethylpyrazole-1-carboxylate;ethane is CC.Cc1nn(C(=O)OC(C)(C)C)c(C)c1C.
What is the InChIKey of tert-butyl 3,4,5-trimethylpyrazole-1-carboxylate;ethane?
The InChIKey is VCTGDMUPDAFGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2.C2H6/c1-7-8(2)12-13(9(7)3)10(14)15-11(4,5)6;1-2/h1-6H3;1-2H3.
What are the key properties of tert-butyl 3,4,5-trimethylpyrazole-1-carboxylate;ethane?
tert-butyl 3,4,5-trimethylpyrazole-1-carboxylate;ethane has a molecular weight of 240.35 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4,5-trimethylpyrazole-1-carboxylate;ethane is sourced from PubChem (CID 143769979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).