(2S,3aR)-6-oxido-2,3a,5-triphenyl-2,3-dihydropyrazolo[1,5-b][1,2]oxazol-6-ium-4-one

C23H18N2O3 — CID 10044656

IUPAC(2S,3aR)-6-oxido-2,3a,5-triphenyl-2,3-dihydropyrazolo[1,5-b][1,2]oxazol-6-ium-4-one
SMILESO=C1C(c2ccccc2)=[N+]([O-])N2O[C@H](c3ccccc3)C[C@@]12c1ccccc1
InChIInChI=1S/C23H18N2O3/c26-22-21(18-12-6-2-7-13-18)24(27)25-23(22,19-14-8-3-9-15-19)16-20(28-25)17-10-4-1-5-11-17/h1-15,20H,16H2/t20-,23+/m0/s1
InChIKeyBEQXCRXHKYKUCH-NZQKXSOJSA-N
MW370.41 g/mol
LogP3.76
Rot. Bonds3

About (2S,3aR)-6-oxido-2,3a,5-triphenyl-2,3-dihydropyrazolo[1,5-b][1,2]oxazol-6-ium-4-one

(2S,3aR)-6-oxido-2,3a,5-triphenyl-2,3-dihydropyrazolo[1,5-b][1,2]oxazol-6-ium-4-one (PubChem CID 10044656) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is (2S,3aR)-6-oxido-2,3a,5-triphenyl-2,3-dihydropyrazolo[1,5-b][1,2]oxazol-6-ium-4-one.

Molecular Properties

Compound Name(2S,3aR)-6-oxido-2,3a,5-triphenyl-2,3-dihydropyrazolo[1,5-b][1,2]oxazol-6-ium-4-one
PubChem CID10044656
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name(2S,3aR)-6-oxido-2,3a,5-triphenyl-2,3-dihydropyrazolo[1,5-b][1,2]oxazol-6-ium-4-one
SMILESO=C1C(c2ccccc2)=[N+]([O-])N2O[C@H](c3ccccc3)C[C@@]12c1ccccc1
InChIInChI=1S/C23H18N2O3/c26-22-21(18-12-6-2-7-13-18)24(27)25-23(22,19-14-8-3-9-15-19)16-20(28-25)17-10-4-1-5-11-17/h1-15,20H,16H2/t20-,23+/m0/s1
InChIKeyBEQXCRXHKYKUCH-NZQKXSOJSA-N
XLogP3.76
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2,4-dihydroxy-1-oxido-3,6-diphenyl-2,3-dihydropyrazin-1-ium-5-one
CID 134874656
3-methyl-4-oxido-5-phenyl-2,3-dihydro-1,4-oxazin-4-ium-6-one
CID 15372192
(1R,2S,3R,9S,10S)-5-methyl-6-oxido-3-phenyl-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-dien-4-one
CID 10402301
2-benzyl-5-phenyl-1,2-oxazolidin-3-one
CID 15731349
2,6-diphenyloxan-4-one
CID 500287
2,2-dimethyl-1-oxido-3,5-diphenyl-3,4-dihydropyrrol-1-ium
CID 10956439
(5R)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 91555528
5-phenyloxolane-2,3-dione
CID 14450727
(2S,5R)-2,4,5-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 7471917
(3R,5S)-3-methyl-3,5-diphenyldioxolane
CID 12643785
(2R)-5-hydroxy-2-phenyl-2,3-dihydropyran-4-one
CID 13147940
(2S,5R)-3a-methyl-2,5,6a-triphenyl-2,3,4,5-tetrahydrofuro[2,3-b]furan
CID 23238357

Frequently Asked Questions

What is the IUPAC name of (2S,3aR)-6-oxido-2,3a,5-triphenyl-2,3-dihydropyrazolo[1,5-b][1,2]oxazol-6-ium-4-one?
The IUPAC name of (2S,3aR)-6-oxido-2,3a,5-triphenyl-2,3-dihydropyrazolo[1,5-b][1,2]oxazol-6-ium-4-one (CID 10044656) is (2S,3aR)-6-oxido-2,3a,5-triphenyl-2,3-dihydropyrazolo[1,5-b][1,2]oxazol-6-ium-4-one.
What is the SMILES notation for (2S,3aR)-6-oxido-2,3a,5-triphenyl-2,3-dihydropyrazolo[1,5-b][1,2]oxazol-6-ium-4-one?
The canonical SMILES for (2S,3aR)-6-oxido-2,3a,5-triphenyl-2,3-dihydropyrazolo[1,5-b][1,2]oxazol-6-ium-4-one is O=C1C(c2ccccc2)=[N+]([O-])N2O[C@H](c3ccccc3)C[C@@]12c1ccccc1.
What is the InChIKey of (2S,3aR)-6-oxido-2,3a,5-triphenyl-2,3-dihydropyrazolo[1,5-b][1,2]oxazol-6-ium-4-one?
The InChIKey is BEQXCRXHKYKUCH-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H18N2O3/c26-22-21(18-12-6-2-7-13-18)24(27)25-23(22,19-14-8-3-9-15-19)16-20(28-25)17-10-4-1-5-11-17/h1-15,20H,16H2/t20-,23+/m0/s1.
What are the key properties of (2S,3aR)-6-oxido-2,3a,5-triphenyl-2,3-dihydropyrazolo[1,5-b][1,2]oxazol-6-ium-4-one?
(2S,3aR)-6-oxido-2,3a,5-triphenyl-2,3-dihydropyrazolo[1,5-b][1,2]oxazol-6-ium-4-one has a molecular weight of 370.41 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR)-6-oxido-2,3a,5-triphenyl-2,3-dihydropyrazolo[1,5-b][1,2]oxazol-6-ium-4-one is sourced from PubChem (CID 10044656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).