(2S)-1-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-pyrazol-1-ylbutan-1-one

C15H21N3O2 — CID 95710052

IUPAC(2S)-1-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-pyrazol-1-ylbutan-1-one
SMILESCC[C@@H](C(=O)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1)n1cccn1
InChIInChI=1S/C15H21N3O2/c1-2-12(18-7-3-6-16-18)15(19)17-8-10-11(9-17)14-5-4-13(10)20-14/h3,6-7,10-14H,2,4-5,8-9H2,1H3/t10-,11+,12-,13+,14-/m0/s1
InChIKeyMWHBTZHUPGXEGA-VJTDZRGJSA-N
MW275.35 g/mol
LogP1.47
Rot. Bonds3

About (2S)-1-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-pyrazol-1-ylbutan-1-one

(2S)-1-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-pyrazol-1-ylbutan-1-one (PubChem CID 95710052) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2S)-1-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-pyrazol-1-ylbutan-1-one
PubChem CID95710052
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(2S)-1-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-pyrazol-1-ylbutan-1-one
SMILESCC[C@@H](C(=O)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1)n1cccn1
InChIInChI=1S/C15H21N3O2/c1-2-12(18-7-3-6-16-18)15(19)17-8-10-11(9-17)14-5-4-13(10)20-14/h3,6-7,10-14H,2,4-5,8-9H2,1H3/t10-,11+,12-,13+,14-/m0/s1
InChIKeyMWHBTZHUPGXEGA-VJTDZRGJSA-N
XLogP1.47
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-pyrazol-1-ylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-pyrazol-1-ylbutan-1-one?
The IUPAC name of (2S)-1-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-pyrazol-1-ylbutan-1-one (CID 95710052) is (2S)-1-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for (2S)-1-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-pyrazol-1-ylbutan-1-one?
The canonical SMILES for (2S)-1-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-pyrazol-1-ylbutan-1-one is CC[C@@H](C(=O)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1)n1cccn1.
What is the InChIKey of (2S)-1-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-pyrazol-1-ylbutan-1-one?
The InChIKey is MWHBTZHUPGXEGA-VJTDZRGJSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-2-12(18-7-3-6-16-18)15(19)17-8-10-11(9-17)14-5-4-13(10)20-14/h3,6-7,10-14H,2,4-5,8-9H2,1H3/t10-,11+,12-,13+,14-/m0/s1.
What are the key properties of (2S)-1-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-pyrazol-1-ylbutan-1-one?
(2S)-1-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-pyrazol-1-ylbutan-1-one has a molecular weight of 275.35 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-2-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 95710052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).