tert-butyl 2-(4-hydroxy-3,5-dimethylpyrazol-1-yl)acetate

C11H18N2O3 — CID 134163721

IUPACtert-butyl 2-(4-hydroxy-3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OC(C)(C)C)c(C)c1O
InChIInChI=1S/C11H18N2O3/c1-7-10(15)8(2)13(12-7)6-9(14)16-11(3,4)5/h15H,6H2,1-5H3
InChIKeyAYJPNMRVZZPYEX-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.55
Rot. Bonds2

About tert-butyl 2-(4-hydroxy-3,5-dimethylpyrazol-1-yl)acetate

tert-butyl 2-(4-hydroxy-3,5-dimethylpyrazol-1-yl)acetate (PubChem CID 134163721) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl 2-(4-hydroxy-3,5-dimethylpyrazol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-hydroxy-3,5-dimethylpyrazol-1-yl)acetate
PubChem CID134163721
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nametert-butyl 2-(4-hydroxy-3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OC(C)(C)C)c(C)c1O
InChIInChI=1S/C11H18N2O3/c1-7-10(15)8(2)13(12-7)6-9(14)16-11(3,4)5/h15H,6H2,1-5H3
InChIKeyAYJPNMRVZZPYEX-UHFFFAOYSA-N
XLogP1.55
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-hydroxy-3,5-dimethylpyrazol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(4-hydroxy-3,5-dimethylpyrazol-1-yl)acetate (CID 134163721) is tert-butyl 2-(4-hydroxy-3,5-dimethylpyrazol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(4-hydroxy-3,5-dimethylpyrazol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(4-hydroxy-3,5-dimethylpyrazol-1-yl)acetate is Cc1nn(CC(=O)OC(C)(C)C)c(C)c1O.
What is the InChIKey of tert-butyl 2-(4-hydroxy-3,5-dimethylpyrazol-1-yl)acetate?
The InChIKey is AYJPNMRVZZPYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-7-10(15)8(2)13(12-7)6-9(14)16-11(3,4)5/h15H,6H2,1-5H3.
What are the key properties of tert-butyl 2-(4-hydroxy-3,5-dimethylpyrazol-1-yl)acetate?
tert-butyl 2-(4-hydroxy-3,5-dimethylpyrazol-1-yl)acetate has a molecular weight of 226.28 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-hydroxy-3,5-dimethylpyrazol-1-yl)acetate is sourced from PubChem (CID 134163721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).