(4aS,7aS)-6-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C19H22N4O3 — CID 110139899

IUPAC(4aS,7aS)-6-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCCn1cc(C(=O)N2C[C@@H]3OCC(=O)N(c4ccccc4)[C@H]3C2)c(C)n1
InChIInChI=1S/C19H22N4O3/c1-3-22-9-15(13(2)20-22)19(25)21-10-16-17(11-21)26-12-18(24)23(16)14-7-5-4-6-8-14/h4-9,16-17H,3,10-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyJZYBWPVFPBZADM-IRXDYDNUSA-N
MW354.41 g/mol
LogP1.47
Rot. Bonds3

About (4aS,7aS)-6-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-6-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 110139899) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (4aS,7aS)-6-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-6-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID110139899
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(4aS,7aS)-6-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCCn1cc(C(=O)N2C[C@@H]3OCC(=O)N(c4ccccc4)[C@H]3C2)c(C)n1
InChIInChI=1S/C19H22N4O3/c1-3-22-9-15(13(2)20-22)19(25)21-10-16-17(11-21)26-12-18(24)23(16)14-7-5-4-6-8-14/h4-9,16-17H,3,10-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyJZYBWPVFPBZADM-IRXDYDNUSA-N
XLogP1.47
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7aS)-6-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-6-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 110139899) is (4aS,7aS)-6-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-6-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-6-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CCn1cc(C(=O)N2C[C@@H]3OCC(=O)N(c4ccccc4)[C@H]3C2)c(C)n1.
What is the InChIKey of (4aS,7aS)-6-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is JZYBWPVFPBZADM-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-3-22-9-15(13(2)20-22)19(25)21-10-16-17(11-21)26-12-18(24)23(16)14-7-5-4-6-8-14/h4-9,16-17H,3,10-12H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (4aS,7aS)-6-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-6-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 354.41 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 110139899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).