(4aS,7aS)-6-(2-pyrazol-1-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

C11H14N4O3 — CID 110139983

IUPAC(4aS,7aS)-6-(2-pyrazol-1-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(C(=O)Cn3cccn3)C[C@@H]2N1
InChIInChI=1S/C11H14N4O3/c16-10-7-18-9-5-14(4-8(9)13-10)11(17)6-15-3-1-2-12-15/h1-3,8-9H,4-7H2,(H,13,16)/t8-,9-/m0/s1
InChIKeyWWRBPVIENRFEFE-IUCAKERBSA-N
MW250.26 g/mol
LogP-1.39
Rot. Bonds2

About (4aS,7aS)-6-(2-pyrazol-1-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-6-(2-pyrazol-1-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 110139983) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is (4aS,7aS)-6-(2-pyrazol-1-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-6-(2-pyrazol-1-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID110139983
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name(4aS,7aS)-6-(2-pyrazol-1-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(C(=O)Cn3cccn3)C[C@@H]2N1
InChIInChI=1S/C11H14N4O3/c16-10-7-18-9-5-14(4-8(9)13-10)11(17)6-15-3-1-2-12-15/h1-3,8-9H,4-7H2,(H,13,16)/t8-,9-/m0/s1
InChIKeyWWRBPVIENRFEFE-IUCAKERBSA-N
XLogP-1.39
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,7aS)-6-(2-pyrazol-1-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,7aS)-6-(2-thiophen-2-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139857
1-(3-hydroxyazetidin-1-yl)-2-pyrazol-1-ylethanone
CID 63106745
(4aS,8aS)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110147167
1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone
CID 110121556
2-pyrazol-1-yl-1-[3-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 74826160
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 62349582
1-[(2S)-2-benzylmorpholin-4-yl]-2-pyrazol-1-ylethanone
CID 42508590
1-piperazin-1-yl-2-pyrazol-1-ylethanone
CID 23070038
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 56822661
2-pyrazol-1-yl-1-[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone
CID 124968736
(4aS,7aS)-6-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139941
1-[3-(4-chlorophenyl)piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 118765182

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(2-pyrazol-1-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-6-(2-pyrazol-1-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (CID 110139983) is (4aS,7aS)-6-(2-pyrazol-1-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-6-(2-pyrazol-1-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-6-(2-pyrazol-1-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(C(=O)Cn3cccn3)C[C@@H]2N1.
What is the InChIKey of (4aS,7aS)-6-(2-pyrazol-1-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is WWRBPVIENRFEFE-IUCAKERBSA-N. The full InChI is InChI=1S/C11H14N4O3/c16-10-7-18-9-5-14(4-8(9)13-10)11(17)6-15-3-1-2-12-15/h1-3,8-9H,4-7H2,(H,13,16)/t8-,9-/m0/s1.
What are the key properties of (4aS,7aS)-6-(2-pyrazol-1-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-6-(2-pyrazol-1-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 250.26 g/mol, XLogP of -1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(2-pyrazol-1-ylacetyl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 110139983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).