[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)oxyphenyl] acetate

C15H18N2O3 — CID 56696636

IUPAC[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)oxyphenyl] acetate
SMILESCCn1nc(C)c(Oc2ccccc2OC(C)=O)c1C
InChIInChI=1S/C15H18N2O3/c1-5-17-11(3)15(10(2)16-17)20-14-9-7-6-8-13(14)19-12(4)18/h6-9H,5H2,1-4H3
InChIKeyGJDYRCKWMZHSAG-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.24
Rot. Bonds4

About [2-(1-ethyl-3,5-dimethylpyrazol-4-yl)oxyphenyl] acetate

[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)oxyphenyl] acetate (PubChem CID 56696636) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is [2-(1-ethyl-3,5-dimethylpyrazol-4-yl)oxyphenyl] acetate.

Molecular Properties

Compound Name[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)oxyphenyl] acetate
PubChem CID56696636
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)oxyphenyl] acetate
SMILESCCn1nc(C)c(Oc2ccccc2OC(C)=O)c1C
InChIInChI=1S/C15H18N2O3/c1-5-17-11(3)15(10(2)16-17)20-14-9-7-6-8-13(14)19-12(4)18/h6-9H,5H2,1-4H3
InChIKeyGJDYRCKWMZHSAG-UHFFFAOYSA-N
XLogP3.24
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-3,5-dimethylpyrazol-4-yl)oxyphenyl] acetate?
The IUPAC name of [2-(1-ethyl-3,5-dimethylpyrazol-4-yl)oxyphenyl] acetate (CID 56696636) is [2-(1-ethyl-3,5-dimethylpyrazol-4-yl)oxyphenyl] acetate.
What is the SMILES notation for [2-(1-ethyl-3,5-dimethylpyrazol-4-yl)oxyphenyl] acetate?
The canonical SMILES for [2-(1-ethyl-3,5-dimethylpyrazol-4-yl)oxyphenyl] acetate is CCn1nc(C)c(Oc2ccccc2OC(C)=O)c1C.
What is the InChIKey of [2-(1-ethyl-3,5-dimethylpyrazol-4-yl)oxyphenyl] acetate?
The InChIKey is GJDYRCKWMZHSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-5-17-11(3)15(10(2)16-17)20-14-9-7-6-8-13(14)19-12(4)18/h6-9H,5H2,1-4H3.
What are the key properties of [2-(1-ethyl-3,5-dimethylpyrazol-4-yl)oxyphenyl] acetate?
[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)oxyphenyl] acetate has a molecular weight of 274.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethyl-3,5-dimethylpyrazol-4-yl)oxyphenyl] acetate is sourced from PubChem (CID 56696636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).