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

C15H19N3O2 — CID 56872114

IUPAC[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc(C2CC2)[nH]n1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C15H19N3O2/c19-15(12-5-11(16-17-12)8-1-2-8)18-6-9-10(7-18)14-4-3-13(9)20-14/h5,8-10,13-14H,1-4,6-7H2,(H,16,17)/t9-,10+,13+,14-
InChIKeyWFISJIKBPWTQQL-DHPDLVEQSA-N
MW273.34 g/mol
LogP1.54
Rot. Bonds2

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

[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone (PubChem CID 56872114) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
PubChem CID56872114
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc(C2CC2)[nH]n1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C15H19N3O2/c19-15(12-5-11(16-17-12)8-1-2-8)18-6-9-10(7-18)14-4-3-13(9)20-14/h5,8-10,13-14H,1-4,6-7H2,(H,16,17)/t9-,10+,13+,14-
InChIKeyWFISJIKBPWTQQL-DHPDLVEQSA-N
XLogP1.54
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one
CID 154867937
[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 171707120
(5-cyclopropyl-1H-pyrazol-3-yl)-[3-(1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 121019587
(5-cyclopropyl-1H-pyrazol-3-yl)-[(2S,5R)-2,5-dimethylmorpholin-4-yl]methanone
CID 94051637
[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
CID 126901258
morpholin-4-yl-(5-piperidin-4-yl-1H-pyrazol-3-yl)methanone
CID 119106388
(5-cyclopropyl-1H-pyrazol-3-yl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 135112662
(5-bromofuran-2-yl)-[4-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 20910898
(5-cyclopropyl-1H-pyrazol-3-yl)-[1-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 139013548
(5-cyclopropyl-1H-pyrazol-3-yl)-[3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 121019667
(5-cyclopropyl-1H-pyrazol-3-yl)-(3-ethoxypiperidin-1-yl)methanone
CID 47403831
(5-cyclopropyl-1H-pyrazol-3-yl)-[(3S)-3-ethoxypiperidin-1-yl]methanone
CID 94199651

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone (CID 56872114) is [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone is O=C(c1cc(C2CC2)[nH]n1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1.
What is the InChIKey of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone?
The InChIKey is WFISJIKBPWTQQL-DHPDLVEQSA-N. The full InChI is InChI=1S/C15H19N3O2/c19-15(12-5-11(16-17-12)8-1-2-8)18-6-9-10(7-18)14-4-3-13(9)20-14/h5,8-10,13-14H,1-4,6-7H2,(H,16,17)/t9-,10+,13+,14-.
What are the key properties of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone?
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone has a molecular weight of 273.34 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 56872114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).