3-pentyl-2,3,3a,4-tetrahydro-1H-benzo[g]indazole

C16H22N2 — CID 87755816

IUPAC3-pentyl-2,3,3a,4-tetrahydro-1H-benzo[g]indazole
SMILESCCCCCC1NNC2=c3ccccc3=CCC21
InChIInChI=1S/C16H22N2/c1-2-3-4-9-15-14-11-10-12-7-5-6-8-13(12)16(14)18-17-15/h5-8,10,14-15,17-18H,2-4,9,11H2,1H3
InChIKeyGQSVTNFRWNNRHZ-UHFFFAOYSA-N
MW242.37 g/mol
LogP1.65
Rot. Bonds4

About 3-pentyl-2,3,3a,4-tetrahydro-1H-benzo[g]indazole

3-pentyl-2,3,3a,4-tetrahydro-1H-benzo[g]indazole (PubChem CID 87755816) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 3-pentyl-2,3,3a,4-tetrahydro-1H-benzo[g]indazole.

Molecular Properties

Compound Name3-pentyl-2,3,3a,4-tetrahydro-1H-benzo[g]indazole
PubChem CID87755816
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name3-pentyl-2,3,3a,4-tetrahydro-1H-benzo[g]indazole
SMILESCCCCCC1NNC2=c3ccccc3=CCC21
InChIInChI=1S/C16H22N2/c1-2-3-4-9-15-14-11-10-12-7-5-6-8-13(12)16(14)18-17-15/h5-8,10,14-15,17-18H,2-4,9,11H2,1H3
InChIKeyGQSVTNFRWNNRHZ-UHFFFAOYSA-N
XLogP1.65
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-pentyl-2,3,3a,4-tetrahydro-1H-benzo[g]indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-pentyl-2,3,3a,4-tetrahydro-1H-benzo[g]indazole?
The IUPAC name of 3-pentyl-2,3,3a,4-tetrahydro-1H-benzo[g]indazole (CID 87755816) is 3-pentyl-2,3,3a,4-tetrahydro-1H-benzo[g]indazole.
What is the SMILES notation for 3-pentyl-2,3,3a,4-tetrahydro-1H-benzo[g]indazole?
The canonical SMILES for 3-pentyl-2,3,3a,4-tetrahydro-1H-benzo[g]indazole is CCCCCC1NNC2=c3ccccc3=CCC21.
What is the InChIKey of 3-pentyl-2,3,3a,4-tetrahydro-1H-benzo[g]indazole?
The InChIKey is GQSVTNFRWNNRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-2-3-4-9-15-14-11-10-12-7-5-6-8-13(12)16(14)18-17-15/h5-8,10,14-15,17-18H,2-4,9,11H2,1H3.
What are the key properties of 3-pentyl-2,3,3a,4-tetrahydro-1H-benzo[g]indazole?
3-pentyl-2,3,3a,4-tetrahydro-1H-benzo[g]indazole has a molecular weight of 242.37 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-2,3,3a,4-tetrahydro-1H-benzo[g]indazole is sourced from PubChem (CID 87755816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).