ethyl 2-[4-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-phenylpyrazol-1-yl]acetate

C21H16F2N4O3 — CID 66803650

IUPACethyl 2-[4-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-phenylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(-c2nc(-c3cc(F)ccc3F)no2)c1-c1ccccc1
InChIInChI=1S/C21H16F2N4O3/c1-2-29-18(28)12-27-19(13-6-4-3-5-7-13)16(11-24-27)21-25-20(26-30-21)15-10-14(22)8-9-17(15)23/h3-11H,2,12H2,1H3
InChIKeyFCXKVIHRNUOHAC-UHFFFAOYSA-N
MW410.38 g/mol
LogP4.11
Rot. Bonds6

About ethyl 2-[4-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-phenylpyrazol-1-yl]acetate

ethyl 2-[4-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-phenylpyrazol-1-yl]acetate (PubChem CID 66803650) has the molecular formula C21H16F2N4O3 and a molecular weight of 410.38 g/mol. Its IUPAC name is ethyl 2-[4-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-phenylpyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-phenylpyrazol-1-yl]acetate
PubChem CID66803650
Molecular FormulaC21H16F2N4O3
Molecular Weight410.38 g/mol
Exact Mass410.12
IUPAC Nameethyl 2-[4-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-phenylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(-c2nc(-c3cc(F)ccc3F)no2)c1-c1ccccc1
InChIInChI=1S/C21H16F2N4O3/c1-2-29-18(28)12-27-19(13-6-4-3-5-7-13)16(11-24-27)21-25-20(26-30-21)15-10-14(22)8-9-17(15)23/h3-11H,2,12H2,1H3
InChIKeyFCXKVIHRNUOHAC-UHFFFAOYSA-N
XLogP4.11
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-phenylpyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-phenylpyrazol-1-yl]acetate (CID 66803650) is ethyl 2-[4-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-phenylpyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-phenylpyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-phenylpyrazol-1-yl]acetate is CCOC(=O)Cn1ncc(-c2nc(-c3cc(F)ccc3F)no2)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[4-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-phenylpyrazol-1-yl]acetate?
The InChIKey is FCXKVIHRNUOHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O3/c1-2-29-18(28)12-27-19(13-6-4-3-5-7-13)16(11-24-27)21-25-20(26-30-21)15-10-14(22)8-9-17(15)23/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 2-[4-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-phenylpyrazol-1-yl]acetate?
ethyl 2-[4-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-phenylpyrazol-1-yl]acetate has a molecular weight of 410.38 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(2,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-phenylpyrazol-1-yl]acetate is sourced from PubChem (CID 66803650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).