methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-hydroxyacetate

C11H18N2O3 — CID 83090437

IUPACmethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C11H18N2O3/c1-11(2,3)9-7(6-13(4)12-9)8(14)10(15)16-5/h6,8,14H,1-5H3
InChIKeyVCNBDEQJVSGOQN-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.92
Rot. Bonds2

About methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-hydroxyacetate

methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-hydroxyacetate (PubChem CID 83090437) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-hydroxyacetate
PubChem CID83090437
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namemethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C11H18N2O3/c1-11(2,3)9-7(6-13(4)12-9)8(14)10(15)16-5/h6,8,14H,1-5H3
InChIKeyVCNBDEQJVSGOQN-UHFFFAOYSA-N
XLogP0.92
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 ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-hydroxyacetate (CID 83090437) is methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-hydroxyacetate is COC(=O)C(O)c1cn(C)nc1C(C)(C)C.
What is the InChIKey of methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-hydroxyacetate?
The InChIKey is VCNBDEQJVSGOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-11(2,3)9-7(6-13(4)12-9)8(14)10(15)16-5/h6,8,14H,1-5H3.
What are the key properties of methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-hydroxyacetate?
methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-hydroxyacetate has a molecular weight of 226.28 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-hydroxyacetate is sourced from PubChem (CID 83090437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).