ethyl 2-[5-(5-chloro-2-pyridinyl)-1-hydroxypyrazol-3-yl]oxyacetate

C12H12ClN3O4 — CID 174197848

IUPACethyl 2-[5-(5-chloro-2-pyridinyl)-1-hydroxypyrazol-3-yl]oxyacetate
SMILESCCOC(=O)COc1cc(-c2ccc(Cl)cn2)n(O)n1
InChIInChI=1S/C12H12ClN3O4/c1-2-19-12(17)7-20-11-5-10(16(18)15-11)9-4-3-8(13)6-14-9/h3-6,18H,2,7H2,1H3
InChIKeyXUTSWMGKRMCJPR-UHFFFAOYSA-N
MW297.70 g/mol
LogP1.78
Rot. Bonds5

About ethyl 2-[5-(5-chloro-2-pyridinyl)-1-hydroxypyrazol-3-yl]oxyacetate

ethyl 2-[5-(5-chloro-2-pyridinyl)-1-hydroxypyrazol-3-yl]oxyacetate (PubChem CID 174197848) has the molecular formula C12H12ClN3O4 and a molecular weight of 297.70 g/mol. Its IUPAC name is ethyl 2-[5-(5-chloro-2-pyridinyl)-1-hydroxypyrazol-3-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[5-(5-chloro-2-pyridinyl)-1-hydroxypyrazol-3-yl]oxyacetate
PubChem CID174197848
Molecular FormulaC12H12ClN3O4
Molecular Weight297.70 g/mol
Exact Mass297.05
IUPAC Nameethyl 2-[5-(5-chloro-2-pyridinyl)-1-hydroxypyrazol-3-yl]oxyacetate
SMILESCCOC(=O)COc1cc(-c2ccc(Cl)cn2)n(O)n1
InChIInChI=1S/C12H12ClN3O4/c1-2-19-12(17)7-20-11-5-10(16(18)15-11)9-4-3-8(13)6-14-9/h3-6,18H,2,7H2,1H3
InChIKeyXUTSWMGKRMCJPR-UHFFFAOYSA-N
XLogP1.78
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(5-chloro-2-pyridinyl)-1-hydroxypyrazol-3-yl]oxyacetate?
The IUPAC name of ethyl 2-[5-(5-chloro-2-pyridinyl)-1-hydroxypyrazol-3-yl]oxyacetate (CID 174197848) is ethyl 2-[5-(5-chloro-2-pyridinyl)-1-hydroxypyrazol-3-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[5-(5-chloro-2-pyridinyl)-1-hydroxypyrazol-3-yl]oxyacetate?
The canonical SMILES for ethyl 2-[5-(5-chloro-2-pyridinyl)-1-hydroxypyrazol-3-yl]oxyacetate is CCOC(=O)COc1cc(-c2ccc(Cl)cn2)n(O)n1.
What is the InChIKey of ethyl 2-[5-(5-chloro-2-pyridinyl)-1-hydroxypyrazol-3-yl]oxyacetate?
The InChIKey is XUTSWMGKRMCJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4/c1-2-19-12(17)7-20-11-5-10(16(18)15-11)9-4-3-8(13)6-14-9/h3-6,18H,2,7H2,1H3.
What are the key properties of ethyl 2-[5-(5-chloro-2-pyridinyl)-1-hydroxypyrazol-3-yl]oxyacetate?
ethyl 2-[5-(5-chloro-2-pyridinyl)-1-hydroxypyrazol-3-yl]oxyacetate has a molecular weight of 297.70 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(5-chloro-2-pyridinyl)-1-hydroxypyrazol-3-yl]oxyacetate is sourced from PubChem (CID 174197848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).