1-[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-pyrazol-1-ylbutan-1-one

C21H27N3O2 — CID 110126609

IUPAC1-[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-pyrazol-1-ylbutan-1-one
SMILESO=C(CCCn1cccn1)N1C[C@H]2CC(OCc3ccccc3)C[C@H]2C1
InChIInChI=1S/C21H27N3O2/c25-21(8-4-10-24-11-5-9-22-24)23-14-18-12-20(13-19(18)15-23)26-16-17-6-2-1-3-7-17/h1-3,5-7,9,11,18-20H,4,8,10,12-16H2/t18-,19+,20?
InChIKeyPATCPKWKCLGCFI-YOFSQIOKSA-N
MW353.47 g/mol
LogP3.12
Rot. Bonds7

About 1-[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-pyrazol-1-ylbutan-1-one

1-[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-pyrazol-1-ylbutan-1-one (PubChem CID 110126609) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-pyrazol-1-ylbutan-1-one
PubChem CID110126609
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-pyrazol-1-ylbutan-1-one
SMILESO=C(CCCn1cccn1)N1C[C@H]2CC(OCc3ccccc3)C[C@H]2C1
InChIInChI=1S/C21H27N3O2/c25-21(8-4-10-24-11-5-9-22-24)23-14-18-12-20(13-19(18)15-23)26-16-17-6-2-1-3-7-17/h1-3,5-7,9,11,18-20H,4,8,10,12-16H2/t18-,19+,20?
InChIKeyPATCPKWKCLGCFI-YOFSQIOKSA-N
XLogP3.12
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-pyrazol-1-ylbutan-1-one (CID 110126609) is 1-[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-pyrazol-1-ylbutan-1-one is O=C(CCCn1cccn1)N1C[C@H]2CC(OCc3ccccc3)C[C@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-pyrazol-1-ylbutan-1-one?
The InChIKey is PATCPKWKCLGCFI-YOFSQIOKSA-N. The full InChI is InChI=1S/C21H27N3O2/c25-21(8-4-10-24-11-5-9-22-24)23-14-18-12-20(13-19(18)15-23)26-16-17-6-2-1-3-7-17/h1-3,5-7,9,11,18-20H,4,8,10,12-16H2/t18-,19+,20?.
What are the key properties of 1-[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-pyrazol-1-ylbutan-1-one?
1-[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-pyrazol-1-ylbutan-1-one has a molecular weight of 353.47 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 110126609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).