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

C22H19ClN4O3 — CID 125126174

IUPAC(6S)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESCCOc1ccc([C@H]2Cn3nc(-c4nc(-c5ccccc5Cl)no4)cc3CO2)cc1
InChIInChI=1S/C22H19ClN4O3/c1-2-28-16-9-7-14(8-10-16)20-12-27-15(13-29-20)11-19(25-27)22-24-21(26-30-22)17-5-3-4-6-18(17)23/h3-11,20H,2,12-13H2,1H3/t20-/m1/s1
InChIKeyDDESMRFETFYFED-HXUWFJFHSA-N
MW422.87 g/mol
LogP4.92
Rot. Bonds5

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

(6S)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (PubChem CID 125126174) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is (6S)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name(6S)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
PubChem CID125126174
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name(6S)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESCCOc1ccc([C@H]2Cn3nc(-c4nc(-c5ccccc5Cl)no4)cc3CO2)cc1
InChIInChI=1S/C22H19ClN4O3/c1-2-28-16-9-7-14(8-10-16)20-12-27-15(13-29-20)11-19(25-27)22-24-21(26-30-22)17-5-3-4-6-18(17)23/h3-11,20H,2,12-13H2,1H3/t20-/m1/s1
InChIKeyDDESMRFETFYFED-HXUWFJFHSA-N
XLogP4.92
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6S)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine with MolForge

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Related Compounds

(6S)-6-(4-ethoxyphenyl)-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125128963
(6S)-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 125126998
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
(6R)-2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125128784
(6S)-6-(4-ethoxyphenyl)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125128237
(6R)-6-(4-ethoxyphenyl)-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125128208
6-(4-ethoxyphenyl)-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 91890040
2-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 91889892
(6R)-6-(4-chlorophenyl)-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125127761
(6S)-6-(4-ethoxyphenyl)-2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125127016
(6R)-6-(4-chlorophenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125126356
(6S)-6-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125127817

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The IUPAC name of (6S)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (CID 125126174) is (6S)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for (6S)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The canonical SMILES for (6S)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is CCOc1ccc([C@H]2Cn3nc(-c4nc(-c5ccccc5Cl)no4)cc3CO2)cc1.
What is the InChIKey of (6S)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The InChIKey is DDESMRFETFYFED-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-2-28-16-9-7-14(8-10-16)20-12-27-15(13-29-20)11-19(25-27)22-24-21(26-30-22)17-5-3-4-6-18(17)23/h3-11,20H,2,12-13H2,1H3/t20-/m1/s1.
What are the key properties of (6S)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
(6S)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine has a molecular weight of 422.87 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 125126174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).