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

C20H24ClN3 — CID 171362534

IUPAC3-[2-(4-chlorophenyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESClc1ccc(CCC2NNC3CC(c4ccncc4)CCC23)cc1
InChIInChI=1S/C20H24ClN3/c21-17-5-1-14(2-6-17)3-8-19-18-7-4-16(13-20(18)24-23-19)15-9-11-22-12-10-15/h1-2,5-6,9-12,16,18-20,23-24H,3-4,7-8,13H2
InChIKeyBKTKTRPNBPCFIU-UHFFFAOYSA-N
MW341.89 g/mol
LogP4.10
Rot. Bonds4

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

3-[2-(4-chlorophenyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 171362534) has the molecular formula C20H24ClN3 and a molecular weight of 341.89 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID171362534
Molecular FormulaC20H24ClN3
Molecular Weight341.89 g/mol
Exact Mass341.17
IUPAC Name3-[2-(4-chlorophenyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESClc1ccc(CCC2NNC3CC(c4ccncc4)CCC23)cc1
InChIInChI=1S/C20H24ClN3/c21-17-5-1-14(2-6-17)3-8-19-18-7-4-16(13-20(18)24-23-19)15-9-11-22-12-10-15/h1-2,5-6,9-12,16,18-20,23-24H,3-4,7-8,13H2
InChIKeyBKTKTRPNBPCFIU-UHFFFAOYSA-N
XLogP4.10
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.89
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 171362534) is 3-[2-(4-chlorophenyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is Clc1ccc(CCC2NNC3CC(c4ccncc4)CCC23)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is BKTKTRPNBPCFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3/c21-17-5-1-14(2-6-17)3-8-19-18-7-4-16(13-20(18)24-23-19)15-9-11-22-12-10-15/h1-2,5-6,9-12,16,18-20,23-24H,3-4,7-8,13H2.
What are the key properties of 3-[2-(4-chlorophenyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
3-[2-(4-chlorophenyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 341.89 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethyl]-6-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 171362534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).