1,2,3,3a,5a,8,8a,8b-octahydrocyclopenta[e]indazole

C10H14N2 — CID 123548736

IUPAC1,2,3,3a,5a,8,8a,8b-octahydrocyclopenta[e]indazole
SMILESC1=CC2C=CC3NNCC3C2C1
InChIInChI=1S/C10H14N2/c1-2-7-4-5-10-9(6-11-12-10)8(7)3-1/h1-2,4-5,7-12H,3,6H2
InChIKeyCIYRRLSTMNGSCS-UHFFFAOYSA-N
MW162.24 g/mol
LogP0.84
Rot. Bonds

About 1,2,3,3a,5a,8,8a,8b-octahydrocyclopenta[e]indazole

1,2,3,3a,5a,8,8a,8b-octahydrocyclopenta[e]indazole (PubChem CID 123548736) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 1,2,3,3a,5a,8,8a,8b-octahydrocyclopenta[e]indazole.

Molecular Properties

Compound Name1,2,3,3a,5a,8,8a,8b-octahydrocyclopenta[e]indazole
PubChem CID123548736
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name1,2,3,3a,5a,8,8a,8b-octahydrocyclopenta[e]indazole
SMILESC1=CC2C=CC3NNCC3C2C1
InChIInChI=1S/C10H14N2/c1-2-7-4-5-10-9(6-11-12-10)8(7)3-1/h1-2,4-5,7-12H,3,6H2
InChIKeyCIYRRLSTMNGSCS-UHFFFAOYSA-N
XLogP0.84
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,5a,8,8a,8b-octahydrocyclopenta[e]indazole?
The IUPAC name of 1,2,3,3a,5a,8,8a,8b-octahydrocyclopenta[e]indazole (CID 123548736) is 1,2,3,3a,5a,8,8a,8b-octahydrocyclopenta[e]indazole.
What is the SMILES notation for 1,2,3,3a,5a,8,8a,8b-octahydrocyclopenta[e]indazole?
The canonical SMILES for 1,2,3,3a,5a,8,8a,8b-octahydrocyclopenta[e]indazole is C1=CC2C=CC3NNCC3C2C1.
What is the InChIKey of 1,2,3,3a,5a,8,8a,8b-octahydrocyclopenta[e]indazole?
The InChIKey is CIYRRLSTMNGSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2/c1-2-7-4-5-10-9(6-11-12-10)8(7)3-1/h1-2,4-5,7-12H,3,6H2.
What are the key properties of 1,2,3,3a,5a,8,8a,8b-octahydrocyclopenta[e]indazole?
1,2,3,3a,5a,8,8a,8b-octahydrocyclopenta[e]indazole has a molecular weight of 162.24 g/mol, XLogP of 0.84, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,5a,8,8a,8b-octahydrocyclopenta[e]indazole is sourced from PubChem (CID 123548736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).