tert-butyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate

C10H16N2O3 — CID 67890653

IUPACtert-butyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate
SMILESCc1[nH][nH]c(=O)c1CC(=O)OC(C)(C)C
InChIInChI=1S/C10H16N2O3/c1-6-7(9(14)12-11-6)5-8(13)15-10(2,3)4/h5H2,1-4H3,(H2,11,12,14)
InChIKeyWIHHWOHKQIITKQ-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.90
Rot. Bonds2

About tert-butyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate

tert-butyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate (PubChem CID 67890653) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is tert-butyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate
PubChem CID67890653
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nametert-butyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate
SMILESCc1[nH][nH]c(=O)c1CC(=O)OC(C)(C)C
InChIInChI=1S/C10H16N2O3/c1-6-7(9(14)12-11-6)5-8(13)15-10(2,3)4/h5H2,1-4H3,(H2,11,12,14)
InChIKeyWIHHWOHKQIITKQ-UHFFFAOYSA-N
XLogP0.90
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate?
The IUPAC name of tert-butyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate (CID 67890653) is tert-butyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate is Cc1[nH][nH]c(=O)c1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate?
The InChIKey is WIHHWOHKQIITKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-6-7(9(14)12-11-6)5-8(13)15-10(2,3)4/h5H2,1-4H3,(H2,11,12,14).
What are the key properties of tert-butyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate?
tert-butyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate has a molecular weight of 212.25 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetate is sourced from PubChem (CID 67890653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).