methyl 3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)propanoate

C10H14N2O3 — CID 75356286

IUPACmethyl 3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCOC(=O)CC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C10H14N2O3/c1-6-10(7(2)12(3)11-6)8(13)5-9(14)15-4/h5H2,1-4H3
InChIKeyGAAGZENBCKNLSJ-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.78
Rot. Bonds3

About methyl 3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)propanoate

methyl 3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)propanoate (PubChem CID 75356286) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)propanoate
PubChem CID75356286
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Namemethyl 3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCOC(=O)CC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C10H14N2O3/c1-6-10(7(2)12(3)11-6)8(13)5-9(14)15-4/h5H2,1-4H3
InChIKeyGAAGZENBCKNLSJ-UHFFFAOYSA-N
XLogP0.78
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The IUPAC name of methyl 3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)propanoate (CID 75356286) is methyl 3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)propanoate.
What is the SMILES notation for methyl 3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The canonical SMILES for methyl 3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)propanoate is COC(=O)CC(=O)c1c(C)nn(C)c1C.
What is the InChIKey of methyl 3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The InChIKey is GAAGZENBCKNLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-6-10(7(2)12(3)11-6)8(13)5-9(14)15-4/h5H2,1-4H3.
What are the key properties of methyl 3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
methyl 3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)propanoate has a molecular weight of 210.23 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)propanoate is sourced from PubChem (CID 75356286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).