ethyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]-1-phenylpyrazole-3-carboxylate

C21H17FN4O4 — CID 55868440

IUPACethyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H17FN4O4/c1-2-28-21(27)19-17(12-26(24-19)16-6-4-3-5-7-16)29-13-18-23-20(30-25-18)14-8-10-15(22)11-9-14/h3-12H,2,13H2,1H3
InChIKeyYSXMVALRMMDOMH-UHFFFAOYSA-N
MW408.39 g/mol
LogP3.82
Rot. Bonds7

About ethyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]-1-phenylpyrazole-3-carboxylate

ethyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]-1-phenylpyrazole-3-carboxylate (PubChem CID 55868440) has the molecular formula C21H17FN4O4 and a molecular weight of 408.39 g/mol. Its IUPAC name is ethyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]-1-phenylpyrazole-3-carboxylate
PubChem CID55868440
Molecular FormulaC21H17FN4O4
Molecular Weight408.39 g/mol
Exact Mass408.12
IUPAC Nameethyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H17FN4O4/c1-2-28-21(27)19-17(12-26(24-19)16-6-4-3-5-7-16)29-13-18-23-20(30-25-18)14-8-10-15(22)11-9-14/h3-12H,2,13H2,1H3
InChIKeyYSXMVALRMMDOMH-UHFFFAOYSA-N
XLogP3.82
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]-1-phenylpyrazole-3-carboxylate (CID 55868440) is ethyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1OCc1noc(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]-1-phenylpyrazole-3-carboxylate?
The InChIKey is YSXMVALRMMDOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4/c1-2-28-21(27)19-17(12-26(24-19)16-6-4-3-5-7-16)29-13-18-23-20(30-25-18)14-8-10-15(22)11-9-14/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]-1-phenylpyrazole-3-carboxylate?
ethyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]-1-phenylpyrazole-3-carboxylate has a molecular weight of 408.39 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 55868440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).