ethyl 4-[[5-(2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]oxy]benzoate

C18H16N2O5 — CID 941065

IUPACethyl 4-[[5-(2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2cn[nH]c2-c2ccc(O)cc2O)cc1
InChIInChI=1S/C18H16N2O5/c1-2-24-18(23)11-3-6-13(7-4-11)25-16-10-19-20-17(16)14-8-5-12(21)9-15(14)22/h3-10,21-22H,2H2,1H3,(H,19,20)
InChIKeyZINJDAOAWWAALP-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.46
Rot. Bonds5

About ethyl 4-[[5-(2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]oxy]benzoate

ethyl 4-[[5-(2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]oxy]benzoate (PubChem CID 941065) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is ethyl 4-[[5-(2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]oxy]benzoate
PubChem CID941065
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Nameethyl 4-[[5-(2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2cn[nH]c2-c2ccc(O)cc2O)cc1
InChIInChI=1S/C18H16N2O5/c1-2-24-18(23)11-3-6-13(7-4-11)25-16-10-19-20-17(16)14-8-5-12(21)9-15(14)22/h3-10,21-22H,2H2,1H3,(H,19,20)
InChIKeyZINJDAOAWWAALP-UHFFFAOYSA-N
XLogP3.46
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]oxy]benzoate?
The IUPAC name of ethyl 4-[[5-(2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]oxy]benzoate (CID 941065) is ethyl 4-[[5-(2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]oxy]benzoate.
What is the SMILES notation for ethyl 4-[[5-(2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]oxy]benzoate?
The canonical SMILES for ethyl 4-[[5-(2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]oxy]benzoate is CCOC(=O)c1ccc(Oc2cn[nH]c2-c2ccc(O)cc2O)cc1.
What is the InChIKey of ethyl 4-[[5-(2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]oxy]benzoate?
The InChIKey is ZINJDAOAWWAALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-2-24-18(23)11-3-6-13(7-4-11)25-16-10-19-20-17(16)14-8-5-12(21)9-15(14)22/h3-10,21-22H,2H2,1H3,(H,19,20).
What are the key properties of ethyl 4-[[5-(2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]oxy]benzoate?
ethyl 4-[[5-(2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]oxy]benzoate has a molecular weight of 340.34 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(2,4-dihydroxyphenyl)-1H-pyrazol-4-yl]oxy]benzoate is sourced from PubChem (CID 941065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).