ethyl 2-[2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetate

C20H18N2O4 — CID 1214949

IUPACethyl 2-[2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H18N2O4/c1-2-25-19(23)14-26-18-11-7-6-10-17(18)20(24)15-12-21-22(13-15)16-8-4-3-5-9-16/h3-13H,2,14H2,1H3
InChIKeyWKTFAPPNWGMLNE-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.05
Rot. Bonds7

About ethyl 2-[2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetate

ethyl 2-[2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetate (PubChem CID 1214949) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is ethyl 2-[2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetate
PubChem CID1214949
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Nameethyl 2-[2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H18N2O4/c1-2-25-19(23)14-26-18-11-7-6-10-17(18)20(24)15-12-21-22(13-15)16-8-4-3-5-9-16/h3-13H,2,14H2,1H3
InChIKeyWKTFAPPNWGMLNE-UHFFFAOYSA-N
XLogP3.05
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetate (CID 1214949) is ethyl 2-[2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetate is CCOC(=O)COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of ethyl 2-[2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetate?
The InChIKey is WKTFAPPNWGMLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-2-25-19(23)14-26-18-11-7-6-10-17(18)20(24)15-12-21-22(13-15)16-8-4-3-5-9-16/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 2-[2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetate?
ethyl 2-[2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetate has a molecular weight of 350.37 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetate is sourced from PubChem (CID 1214949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).