ethyl 2-[3-(3-acetyloxyphenyl)-5-phenylpyrazol-1-yl]acetate

C21H20N2O4 — CID 162732914

IUPACethyl 2-[3-(3-acetyloxyphenyl)-5-phenylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2cccc(OC(C)=O)c2)cc1-c1ccccc1
InChIInChI=1S/C21H20N2O4/c1-3-26-21(25)14-23-20(16-8-5-4-6-9-16)13-19(22-23)17-10-7-11-18(12-17)27-15(2)24/h4-13H,3,14H2,1-2H3
InChIKeyFSHIUIMVGRPIIT-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.71
Rot. Bonds6

About ethyl 2-[3-(3-acetyloxyphenyl)-5-phenylpyrazol-1-yl]acetate

ethyl 2-[3-(3-acetyloxyphenyl)-5-phenylpyrazol-1-yl]acetate (PubChem CID 162732914) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl 2-[3-(3-acetyloxyphenyl)-5-phenylpyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3-acetyloxyphenyl)-5-phenylpyrazol-1-yl]acetate
PubChem CID162732914
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Nameethyl 2-[3-(3-acetyloxyphenyl)-5-phenylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2cccc(OC(C)=O)c2)cc1-c1ccccc1
InChIInChI=1S/C21H20N2O4/c1-3-26-21(25)14-23-20(16-8-5-4-6-9-16)13-19(22-23)17-10-7-11-18(12-17)27-15(2)24/h4-13H,3,14H2,1-2H3
InChIKeyFSHIUIMVGRPIIT-UHFFFAOYSA-N
XLogP3.71
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3,5-bis(4-methylphenyl)pyrazol-1-yl]acetate
CID 19586238
ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate
CID 820314
ethyl 2-[3-(4-bromophenyl)-5-(3-chlorophenyl)pyrazol-1-yl]acetate
CID 90451225
ethyl 3-[3-(1-ethoxycarbonyl-5-phenylpyrazol-3-yl)phenyl]-5-phenylpyrazole-1-carboxylate
CID 118529532
ethyl 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-3-oxobutanoate
CID 7664984
ethyl 2-[3-(ethoxycarbonylcarbamothioylamino)-5-phenylpyrazol-1-yl]acetate
CID 134092330
[4-(1-acetyl-5-phenylpyrazol-3-yl)phenyl] acetate
CID 118529484
ethyl 2-(4,5-diphenyltriazol-2-yl)acetate
CID 59363121
ethyl 2-[4-ethyl-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate
CID 19587517
1-ethyl-3,5-diphenylpyrazole
CID 12665793
ethyl 2-[4-chloro-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate
CID 19587044
ethyl 2-(2-oxocyclohepta[b]pyrrol-1-yl)acetate
CID 56633212

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-acetyloxyphenyl)-5-phenylpyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(3-acetyloxyphenyl)-5-phenylpyrazol-1-yl]acetate (CID 162732914) is ethyl 2-[3-(3-acetyloxyphenyl)-5-phenylpyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(3-acetyloxyphenyl)-5-phenylpyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(3-acetyloxyphenyl)-5-phenylpyrazol-1-yl]acetate is CCOC(=O)Cn1nc(-c2cccc(OC(C)=O)c2)cc1-c1ccccc1.
What is the InChIKey of ethyl 2-[3-(3-acetyloxyphenyl)-5-phenylpyrazol-1-yl]acetate?
The InChIKey is FSHIUIMVGRPIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-3-26-21(25)14-23-20(16-8-5-4-6-9-16)13-19(22-23)17-10-7-11-18(12-17)27-15(2)24/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 2-[3-(3-acetyloxyphenyl)-5-phenylpyrazol-1-yl]acetate?
ethyl 2-[3-(3-acetyloxyphenyl)-5-phenylpyrazol-1-yl]acetate has a molecular weight of 364.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-acetyloxyphenyl)-5-phenylpyrazol-1-yl]acetate is sourced from PubChem (CID 162732914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).