6-(1-benzylpyrazol-3-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C17H22N4O — CID 145270813

IUPAC6-(1-benzylpyrazol-3-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCOC2CN(c3ccn(Cc4ccccc4)n3)CC21
InChIInChI=1S/C17H22N4O/c1-19-9-10-22-16-13-20(12-15(16)19)17-7-8-21(18-17)11-14-5-3-2-4-6-14/h2-8,15-16H,9-13H2,1H3
InChIKeyZWEBGCVIMWXPEO-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.45
Rot. Bonds3

About 6-(1-benzylpyrazol-3-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

6-(1-benzylpyrazol-3-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 145270813) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 6-(1-benzylpyrazol-3-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name6-(1-benzylpyrazol-3-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID145270813
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name6-(1-benzylpyrazol-3-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCOC2CN(c3ccn(Cc4ccccc4)n3)CC21
InChIInChI=1S/C17H22N4O/c1-19-9-10-22-16-13-20(12-15(16)19)17-7-8-21(18-17)11-14-5-3-2-4-6-14/h2-8,15-16H,9-13H2,1H3
InChIKeyZWEBGCVIMWXPEO-UHFFFAOYSA-N
XLogP1.45
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-benzylpyrazol-3-yl)morpholine
CID 126655269
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CID 126655401
(3R,4S)-4-amino-1-(1-benzylpyrazol-3-yl)pyrrolidin-3-ol
CID 126678711
(3S,4R)-1-(1-benzylpyrazol-3-yl)-3,4-dimethoxypiperidine
CID 126655537
6-(5-bromo-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364559
(4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 90339232
4-benzyl-6-(6-ethoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133490506
(4aS,7aR)-4-methyl-6-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97250138
(4aR,7aR)-4-methyl-6-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 100904923
benzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 163270264
4-benzyl-6-(4,6-dimethylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 71919430
6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridazine-3-carbonitrile
CID 133420208

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzylpyrazol-3-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of 6-(1-benzylpyrazol-3-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 145270813) is 6-(1-benzylpyrazol-3-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for 6-(1-benzylpyrazol-3-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for 6-(1-benzylpyrazol-3-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CN1CCOC2CN(c3ccn(Cc4ccccc4)n3)CC21.
What is the InChIKey of 6-(1-benzylpyrazol-3-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is ZWEBGCVIMWXPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-19-9-10-22-16-13-20(12-15(16)19)17-7-8-21(18-17)11-14-5-3-2-4-6-14/h2-8,15-16H,9-13H2,1H3.
What are the key properties of 6-(1-benzylpyrazol-3-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
6-(1-benzylpyrazol-3-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 298.39 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzylpyrazol-3-yl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 145270813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).