(5S)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole;(5R)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole

C40H38N6O6 — CID 158838758

IUPAC(5S)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole;(5R)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole
SMILESCc1cc(OC2=NO[C@@H](c3ccc(Oc4ccccc4)cc3)C2)n(C)n1.Cc1cc(OC2=NO[C@H](c3ccc(Oc4ccccc4)cc3)C2)n(C)n1
InChIInChI=1S/2C20H19N3O3/c2*1-14-12-20(23(2)21-14)25-19-13-18(26-22-19)15-8-10-17(11-9-15)24-16-6-4-3-5-7-16/h2*3-12,18H,13H2,1-2H3/t2*18-/m10/s1
InChIKeyIXYUTEVSXICZNG-JJMXQKMNSA-N
MW698.78 g/mol
LogP8.75
Rot. Bonds8

About (5S)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole;(5R)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole

(5S)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole;(5R)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 158838758) has the molecular formula C40H38N6O6 and a molecular weight of 698.78 g/mol. Its IUPAC name is (5S)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole;(5R)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole;(5R)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole
PubChem CID158838758
Molecular FormulaC40H38N6O6
Molecular Weight698.78 g/mol
Exact Mass698.29
IUPAC Name(5S)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole;(5R)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole
SMILESCc1cc(OC2=NO[C@@H](c3ccc(Oc4ccccc4)cc3)C2)n(C)n1.Cc1cc(OC2=NO[C@H](c3ccc(Oc4ccccc4)cc3)C2)n(C)n1
InChIInChI=1S/2C20H19N3O3/c2*1-14-12-20(23(2)21-14)25-19-13-18(26-22-19)15-8-10-17(11-9-15)24-16-6-4-3-5-7-16/h2*3-12,18H,13H2,1-2H3/t2*18-/m10/s1
InChIKeyIXYUTEVSXICZNG-JJMXQKMNSA-N
XLogP8.75
TPSA115.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.78
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (5S)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole;(5R)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole;(5R)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole;(5R)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole (CID 158838758) is (5S)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole;(5R)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole;(5R)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole;(5R)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole is Cc1cc(OC2=NO[C@@H](c3ccc(Oc4ccccc4)cc3)C2)n(C)n1.Cc1cc(OC2=NO[C@H](c3ccc(Oc4ccccc4)cc3)C2)n(C)n1.
What is the InChIKey of (5S)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole;(5R)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is IXYUTEVSXICZNG-JJMXQKMNSA-N. The full InChI is InChI=1S/2C20H19N3O3/c2*1-14-12-20(23(2)21-14)25-19-13-18(26-22-19)15-8-10-17(11-9-15)24-16-6-4-3-5-7-16/h2*3-12,18H,13H2,1-2H3/t2*18-/m10/s1.
What are the key properties of (5S)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole;(5R)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole?
(5S)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole;(5R)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 698.78 g/mol, XLogP of 8.75, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole;(5R)-3-(2,5-dimethylpyrazol-3-yl)oxy-5-(4-phenoxyphenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 158838758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).