methyl 2-[5-methyl-1-(2-oxoethyl)pyrazol-3-yl]acetate

C9H12N2O3 — CID 89214887

IUPACmethyl 2-[5-methyl-1-(2-oxoethyl)pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1cc(C)n(CC=O)n1
InChIInChI=1S/C9H12N2O3/c1-7-5-8(6-9(13)14-2)10-11(7)3-4-12/h4-5H,3,6H2,1-2H3
InChIKeyZNMZDCUONBNSLB-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.11
Rot. Bonds4

About methyl 2-[5-methyl-1-(2-oxoethyl)pyrazol-3-yl]acetate

methyl 2-[5-methyl-1-(2-oxoethyl)pyrazol-3-yl]acetate (PubChem CID 89214887) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 2-[5-methyl-1-(2-oxoethyl)pyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-methyl-1-(2-oxoethyl)pyrazol-3-yl]acetate
PubChem CID89214887
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl 2-[5-methyl-1-(2-oxoethyl)pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1cc(C)n(CC=O)n1
InChIInChI=1S/C9H12N2O3/c1-7-5-8(6-9(13)14-2)10-11(7)3-4-12/h4-5H,3,6H2,1-2H3
InChIKeyZNMZDCUONBNSLB-UHFFFAOYSA-N
XLogP0.11
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(5-amino-1-methylpyrazol-3-yl)acetate
CID 84653383
methyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate
CID 83834748
methyl 2-(1-methylpyrazol-3-yl)acetate
CID 13269736
2-(3-ethyl-5-methylpyrazol-1-yl)acetic acid
CID 83635686
methyl 2-[4-(hydroxymethyl)pyrazolo[1,5-a]pyridin-2-yl]acetate
CID 167021191
methyl 2-(4-fluoro-6-methyl-2-pyridinyl)acetate
CID 131168247
ethane;methyl 2-(4-methyl-2-pyridinyl)acetate
CID 144506268
methyl 2-(4-ethyl-6-methyl-2-pyridinyl)acetate
CID 59382426
methyl 2-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]acetate
CID 71202553
methyl 2-(5-methyl-3-oxo-2-prop-2-enylpyridazin-4-yl)acetate
CID 142690362
methyl 2-[5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-oxadiazol-2-yl]acetate
CID 19552372
methyl 2-[1-[2-[4-[2-(3,5-ditert-butylphenyl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate
CID 59571478

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methyl-1-(2-oxoethyl)pyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[5-methyl-1-(2-oxoethyl)pyrazol-3-yl]acetate (CID 89214887) is methyl 2-[5-methyl-1-(2-oxoethyl)pyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-methyl-1-(2-oxoethyl)pyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-methyl-1-(2-oxoethyl)pyrazol-3-yl]acetate is COC(=O)Cc1cc(C)n(CC=O)n1.
What is the InChIKey of methyl 2-[5-methyl-1-(2-oxoethyl)pyrazol-3-yl]acetate?
The InChIKey is ZNMZDCUONBNSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-7-5-8(6-9(13)14-2)10-11(7)3-4-12/h4-5H,3,6H2,1-2H3.
What are the key properties of methyl 2-[5-methyl-1-(2-oxoethyl)pyrazol-3-yl]acetate?
methyl 2-[5-methyl-1-(2-oxoethyl)pyrazol-3-yl]acetate has a molecular weight of 196.21 g/mol, XLogP of 0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methyl-1-(2-oxoethyl)pyrazol-3-yl]acetate is sourced from PubChem (CID 89214887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).