tert-butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate

C11H18N2O2 — CID 66707418

IUPACtert-butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
SMILESCc1n[nH]c(C)c1CC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O2/c1-7-9(8(2)13-12-7)6-10(14)15-11(3,4)5/h6H2,1-5H3,(H,12,13)
InChIKeyNHPZJVXDBAQQMI-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.91
Rot. Bonds2

About tert-butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate

tert-butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate (PubChem CID 66707418) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is tert-butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
PubChem CID66707418
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nametert-butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
SMILESCc1n[nH]c(C)c1CC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O2/c1-7-9(8(2)13-12-7)6-10(14)15-11(3,4)5/h6H2,1-5H3,(H,12,13)
InChIKeyNHPZJVXDBAQQMI-UHFFFAOYSA-N
XLogP1.91
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate?
The IUPAC name of tert-butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate (CID 66707418) is tert-butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate?
The canonical SMILES for tert-butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate is Cc1n[nH]c(C)c1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate?
The InChIKey is NHPZJVXDBAQQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-7-9(8(2)13-12-7)6-10(14)15-11(3,4)5/h6H2,1-5H3,(H,12,13).
What are the key properties of tert-butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate?
tert-butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate has a molecular weight of 210.28 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate is sourced from PubChem (CID 66707418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).