3-[2-(6-chloro-3-pyridinyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

C19H23ClN4 — CID 171362535

IUPAC3-[2-(6-chloro-3-pyridinyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESClc1ccc(CCC2NNC3CC(c4ccncc4)CCC23)cn1
InChIInChI=1S/C19H23ClN4/c20-19-6-2-13(12-22-19)1-5-17-16-4-3-15(11-18(16)24-23-17)14-7-9-21-10-8-14/h2,6-10,12,15-18,23-24H,1,3-5,11H2
InChIKeyWIDCPAYYQPLJCA-UHFFFAOYSA-N
MW342.87 g/mol
LogP3.49
Rot. Bonds4

About 3-[2-(6-chloro-3-pyridinyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

3-[2-(6-chloro-3-pyridinyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 171362535) has the molecular formula C19H23ClN4 and a molecular weight of 342.87 g/mol. Its IUPAC name is 3-[2-(6-chloro-3-pyridinyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name3-[2-(6-chloro-3-pyridinyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID171362535
Molecular FormulaC19H23ClN4
Molecular Weight342.87 g/mol
Exact Mass342.16
IUPAC Name3-[2-(6-chloro-3-pyridinyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESClc1ccc(CCC2NNC3CC(c4ccncc4)CCC23)cn1
InChIInChI=1S/C19H23ClN4/c20-19-6-2-13(12-22-19)1-5-17-16-4-3-15(11-18(16)24-23-17)14-7-9-21-10-8-14/h2,6-10,12,15-18,23-24H,1,3-5,11H2
InChIKeyWIDCPAYYQPLJCA-UHFFFAOYSA-N
XLogP3.49
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[2-(6-chloro-3-pyridinyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-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-[2-(6-chloro-3-pyridinyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 3-[2-(6-chloro-3-pyridinyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 171362535) is 3-[2-(6-chloro-3-pyridinyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 3-[2-(6-chloro-3-pyridinyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 3-[2-(6-chloro-3-pyridinyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is Clc1ccc(CCC2NNC3CC(c4ccncc4)CCC23)cn1.
What is the InChIKey of 3-[2-(6-chloro-3-pyridinyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is WIDCPAYYQPLJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4/c20-19-6-2-13(12-22-19)1-5-17-16-4-3-15(11-18(16)24-23-17)14-7-9-21-10-8-14/h2,6-10,12,15-18,23-24H,1,3-5,11H2.
What are the key properties of 3-[2-(6-chloro-3-pyridinyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
3-[2-(6-chloro-3-pyridinyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 342.87 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-chloro-3-pyridinyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 171362535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).