1-[5-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)-1H-pyrazol-3-yl]ethanone

C15H22N4O3 — CID 131688050

IUPAC1-[5-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CC3OCCN(C(C)C)C3C2)[nH]n1
InChIInChI=1S/C15H22N4O3/c1-9(2)19-4-5-22-14-8-18(7-13(14)19)15(21)12-6-11(10(3)20)16-17-12/h6,9,13-14H,4-5,7-8H2,1-3H3,(H,16,17)
InChIKeyRBALNXLKXGWSRT-UHFFFAOYSA-N
MW306.37 g/mol
LogP0.55
Rot. Bonds3

About 1-[5-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)-1H-pyrazol-3-yl]ethanone

1-[5-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)-1H-pyrazol-3-yl]ethanone (PubChem CID 131688050) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-[5-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)-1H-pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)-1H-pyrazol-3-yl]ethanone
PubChem CID131688050
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name1-[5-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CC3OCCN(C(C)C)C3C2)[nH]n1
InChIInChI=1S/C15H22N4O3/c1-9(2)19-4-5-22-14-8-18(7-13(14)19)15(21)12-6-11(10(3)20)16-17-12/h6,9,13-14H,4-5,7-8H2,1-3H3,(H,16,17)
InChIKeyRBALNXLKXGWSRT-UHFFFAOYSA-N
XLogP0.55
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)-1H-pyrazol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)-1H-pyrazol-3-yl]ethanone?
The IUPAC name of 1-[5-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)-1H-pyrazol-3-yl]ethanone (CID 131688050) is 1-[5-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)-1H-pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)-1H-pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)-1H-pyrazol-3-yl]ethanone is CC(=O)c1cc(C(=O)N2CC3OCCN(C(C)C)C3C2)[nH]n1.
What is the InChIKey of 1-[5-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)-1H-pyrazol-3-yl]ethanone?
The InChIKey is RBALNXLKXGWSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-9(2)19-4-5-22-14-8-18(7-13(14)19)15(21)12-6-11(10(3)20)16-17-12/h6,9,13-14H,4-5,7-8H2,1-3H3,(H,16,17).
What are the key properties of 1-[5-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)-1H-pyrazol-3-yl]ethanone?
1-[5-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)-1H-pyrazol-3-yl]ethanone has a molecular weight of 306.37 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)-1H-pyrazol-3-yl]ethanone is sourced from PubChem (CID 131688050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).