methyl 2-(2-tert-butyl-3-oxo-1H-pyrazol-5-yl)acetate

C10H16N2O3 — CID 4962222

IUPACmethyl 2-(2-tert-butyl-3-oxo-1H-pyrazol-5-yl)acetate
SMILESCOC(=O)Cc1cc(=O)n(C(C)(C)C)[nH]1
InChIInChI=1S/C10H16N2O3/c1-10(2,3)12-8(13)5-7(11-12)6-9(14)15-4/h5,11H,6H2,1-4H3
InChIKeyOJKQGTMDYKLRGS-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.65
Rot. Bonds2

About methyl 2-(2-tert-butyl-3-oxo-1H-pyrazol-5-yl)acetate

methyl 2-(2-tert-butyl-3-oxo-1H-pyrazol-5-yl)acetate (PubChem CID 4962222) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is methyl 2-(2-tert-butyl-3-oxo-1H-pyrazol-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-tert-butyl-3-oxo-1H-pyrazol-5-yl)acetate
PubChem CID4962222
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Namemethyl 2-(2-tert-butyl-3-oxo-1H-pyrazol-5-yl)acetate
SMILESCOC(=O)Cc1cc(=O)n(C(C)(C)C)[nH]1
InChIInChI=1S/C10H16N2O3/c1-10(2,3)12-8(13)5-7(11-12)6-9(14)15-4/h5,11H,6H2,1-4H3
InChIKeyOJKQGTMDYKLRGS-UHFFFAOYSA-N
XLogP0.65
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-hydroxy-1H-pyrazol-5-yl)acetate
CID 322984
1-Methyl-3-methoxycarbonylmethyl-5-hydroxypyrazole
CID 21493500
ethyl (5-oxo-2,5-dihydro-1H-pyrazol-3-yl)acetate
CID 43831447
Ethyl 2-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate
CID 70254216
methyl (3-hydroxy-1-methyl-1H-pyrazol-5-yl)acetate
CID 85888987
methyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoate
CID 90892396
2-methylpropyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate
CID 170618203
methyl 2-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)acetate
CID 176947998
2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 7128999
Ethyl (1-methyl-5-oxo-2,5-dihydro-1H-pyrazol-3-yl)acetate
CID 71318765

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-tert-butyl-3-oxo-1H-pyrazol-5-yl)acetate?
The IUPAC name of methyl 2-(2-tert-butyl-3-oxo-1H-pyrazol-5-yl)acetate (CID 4962222) is methyl 2-(2-tert-butyl-3-oxo-1H-pyrazol-5-yl)acetate.
What is the SMILES notation for methyl 2-(2-tert-butyl-3-oxo-1H-pyrazol-5-yl)acetate?
The canonical SMILES for methyl 2-(2-tert-butyl-3-oxo-1H-pyrazol-5-yl)acetate is COC(=O)Cc1cc(=O)n(C(C)(C)C)[nH]1.
What is the InChIKey of methyl 2-(2-tert-butyl-3-oxo-1H-pyrazol-5-yl)acetate?
The InChIKey is OJKQGTMDYKLRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-10(2,3)12-8(13)5-7(11-12)6-9(14)15-4/h5,11H,6H2,1-4H3.
What are the key properties of methyl 2-(2-tert-butyl-3-oxo-1H-pyrazol-5-yl)acetate?
methyl 2-(2-tert-butyl-3-oxo-1H-pyrazol-5-yl)acetate has a molecular weight of 212.25 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-tert-butyl-3-oxo-1H-pyrazol-5-yl)acetate is sourced from PubChem (CID 4962222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).