ethyl 2-methoxyimino-2-(1-methylpyrazol-3-yl)acetate

C9H13N3O3 — CID 54252092

IUPACethyl 2-methoxyimino-2-(1-methylpyrazol-3-yl)acetate
SMILESCCOC(=O)C(=NOC)c1ccn(C)n1
InChIInChI=1S/C9H13N3O3/c1-4-15-9(13)8(11-14-3)7-5-6-12(2)10-7/h5-6H,4H2,1-3H3
InChIKeyQXMBAFPOAKHFCB-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.33
Rot. Bonds4

About ethyl 2-methoxyimino-2-(1-methylpyrazol-3-yl)acetate

ethyl 2-methoxyimino-2-(1-methylpyrazol-3-yl)acetate (PubChem CID 54252092) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is ethyl 2-methoxyimino-2-(1-methylpyrazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-methoxyimino-2-(1-methylpyrazol-3-yl)acetate
PubChem CID54252092
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Nameethyl 2-methoxyimino-2-(1-methylpyrazol-3-yl)acetate
SMILESCCOC(=O)C(=NOC)c1ccn(C)n1
InChIInChI=1S/C9H13N3O3/c1-4-15-9(13)8(11-14-3)7-5-6-12(2)10-7/h5-6H,4H2,1-3H3
InChIKeyQXMBAFPOAKHFCB-UHFFFAOYSA-N
XLogP0.33
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methoxyimino-2-(1-methylpyrazol-3-yl)acetate?
The IUPAC name of ethyl 2-methoxyimino-2-(1-methylpyrazol-3-yl)acetate (CID 54252092) is ethyl 2-methoxyimino-2-(1-methylpyrazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-methoxyimino-2-(1-methylpyrazol-3-yl)acetate?
The canonical SMILES for ethyl 2-methoxyimino-2-(1-methylpyrazol-3-yl)acetate is CCOC(=O)C(=NOC)c1ccn(C)n1.
What is the InChIKey of ethyl 2-methoxyimino-2-(1-methylpyrazol-3-yl)acetate?
The InChIKey is QXMBAFPOAKHFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-4-15-9(13)8(11-14-3)7-5-6-12(2)10-7/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-methoxyimino-2-(1-methylpyrazol-3-yl)acetate?
ethyl 2-methoxyimino-2-(1-methylpyrazol-3-yl)acetate has a molecular weight of 211.22 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methoxyimino-2-(1-methylpyrazol-3-yl)acetate is sourced from PubChem (CID 54252092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).