tert-butyl 3,5-diethyl-4-methylpyrazole-1-carboxylate

C13H22N2O2 — CID 123707493

IUPACtert-butyl 3,5-diethyl-4-methylpyrazole-1-carboxylate
SMILESCCc1nn(C(=O)OC(C)(C)C)c(CC)c1C
InChIInChI=1S/C13H22N2O2/c1-7-10-9(3)11(8-2)15(14-10)12(16)17-13(4,5)6/h7-8H2,1-6H3
InChIKeyILOJTFVNXWPDFV-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.10
Rot. Bonds2

About tert-butyl 3,5-diethyl-4-methylpyrazole-1-carboxylate

tert-butyl 3,5-diethyl-4-methylpyrazole-1-carboxylate (PubChem CID 123707493) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl 3,5-diethyl-4-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-diethyl-4-methylpyrazole-1-carboxylate
PubChem CID123707493
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nametert-butyl 3,5-diethyl-4-methylpyrazole-1-carboxylate
SMILESCCc1nn(C(=O)OC(C)(C)C)c(CC)c1C
InChIInChI=1S/C13H22N2O2/c1-7-10-9(3)11(8-2)15(14-10)12(16)17-13(4,5)6/h7-8H2,1-6H3
InChIKeyILOJTFVNXWPDFV-UHFFFAOYSA-N
XLogP3.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-diethyl-4-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3,5-diethyl-4-methylpyrazole-1-carboxylate (CID 123707493) is tert-butyl 3,5-diethyl-4-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3,5-diethyl-4-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3,5-diethyl-4-methylpyrazole-1-carboxylate is CCc1nn(C(=O)OC(C)(C)C)c(CC)c1C.
What is the InChIKey of tert-butyl 3,5-diethyl-4-methylpyrazole-1-carboxylate?
The InChIKey is ILOJTFVNXWPDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-7-10-9(3)11(8-2)15(14-10)12(16)17-13(4,5)6/h7-8H2,1-6H3.
What are the key properties of tert-butyl 3,5-diethyl-4-methylpyrazole-1-carboxylate?
tert-butyl 3,5-diethyl-4-methylpyrazole-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-diethyl-4-methylpyrazole-1-carboxylate is sourced from PubChem (CID 123707493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).