2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

C23H22N4O4 — CID 91890001

IUPAC2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESCCOc1ccccc1-c1noc(-c2cc3n(n2)CC(c2ccc(OC)cc2)OC3)n1
InChIInChI=1S/C23H22N4O4/c1-3-29-20-7-5-4-6-18(20)22-24-23(31-26-22)19-12-16-14-30-21(13-27(16)25-19)15-8-10-17(28-2)11-9-15/h4-12,21H,3,13-14H2,1-2H3
InChIKeyKDUDFJRBFPKZHJ-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.28
Rot. Bonds6

About 2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (PubChem CID 91890001) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
PubChem CID91890001
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESCCOc1ccccc1-c1noc(-c2cc3n(n2)CC(c2ccc(OC)cc2)OC3)n1
InChIInChI=1S/C23H22N4O4/c1-3-29-20-7-5-4-6-18(20)22-24-23(31-26-22)19-12-16-14-30-21(13-27(16)25-19)15-8-10-17(28-2)11-9-15/h4-12,21H,3,13-14H2,1-2H3
InChIKeyKDUDFJRBFPKZHJ-UHFFFAOYSA-N
XLogP4.28
TPSA84.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The IUPAC name of 2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (CID 91890001) is 2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is CCOc1ccccc1-c1noc(-c2cc3n(n2)CC(c2ccc(OC)cc2)OC3)n1.
What is the InChIKey of 2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The InChIKey is KDUDFJRBFPKZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-3-29-20-7-5-4-6-18(20)22-24-23(31-26-22)19-12-16-14-30-21(13-27(16)25-19)15-8-10-17(28-2)11-9-15/h4-12,21H,3,13-14H2,1-2H3.
What are the key properties of 2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine has a molecular weight of 418.45 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 91890001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).