1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone

C18H21N3O2 — CID 110121556

IUPAC1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1C[C@@H]2CC[C@H](Oc3ccccc3)[C@@H]2C1
InChIInChI=1S/C18H21N3O2/c22-18(13-21-10-4-9-19-21)20-11-14-7-8-17(16(14)12-20)23-15-5-2-1-3-6-15/h1-6,9-10,14,16-17H,7-8,11-13H2/t14-,16+,17-/m0/s1
InChIKeyHYIDZSNFWHRYGF-UAGQMJEPSA-N
MW311.38 g/mol
LogP2.20
Rot. Bonds4

About 1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone

1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone (PubChem CID 110121556) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone
PubChem CID110121556
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1C[C@@H]2CC[C@H](Oc3ccccc3)[C@@H]2C1
InChIInChI=1S/C18H21N3O2/c22-18(13-21-10-4-9-19-21)20-11-14-7-8-17(16(14)12-20)23-15-5-2-1-3-6-15/h1-6,9-10,14,16-17H,7-8,11-13H2/t14-,16+,17-/m0/s1
InChIKeyHYIDZSNFWHRYGF-UAGQMJEPSA-N
XLogP2.20
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone with MolForge

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Related Compounds

1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110142116
1-[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenoxyethanone
CID 110131214
[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-isoquinolin-1-ylmethanone
CID 110121460
[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone
CID 110121526
1-(3-hydroxyazetidin-1-yl)-2-pyrazol-1-ylethanone
CID 63106745
1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-methoxyphenyl)ethanone
CID 110142297
2-[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-piperidin-1-ylethanone
CID 110131181
1-[(2S)-2-benzylmorpholin-4-yl]-2-pyrazol-1-ylethanone
CID 42508590
1-[(3aS,4S,6aR)-4-(4-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone
CID 110121493
1-[(3aS,4S,6aR)-4-(2-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrrolidin-1-ylethanone
CID 110109807
[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone
CID 110131221
1-[(3R)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 95823286

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 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) is 1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone is O=C(Cn1cccn1)N1C[C@@H]2CC[C@H](Oc3ccccc3)[C@@H]2C1.
What is the InChIKey of 1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone?
The InChIKey is HYIDZSNFWHRYGF-UAGQMJEPSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-18(13-21-10-4-9-19-21)20-11-14-7-8-17(16(14)12-20)23-15-5-2-1-3-6-15/h1-6,9-10,14,16-17H,7-8,11-13H2/t14-,16+,17-/m0/s1.
What are the key properties of 1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone?
1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone has a molecular weight of 311.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 110121556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).