3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole

C13H15ClN2 — CID 45267781

IUPAC3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole
SMILESClc1ccc(C2NN=C3CCCCC32)cc1
InChIInChI=1S/C13H15ClN2/c14-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)15-16-13/h5-8,11,13,16H,1-4H2
InChIKeyWMORHWXOUHZOQJ-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.53
Rot. Bonds1

About 3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole

3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole (PubChem CID 45267781) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole
PubChem CID45267781
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole
SMILESClc1ccc(C2NN=C3CCCCC32)cc1
InChIInChI=1S/C13H15ClN2/c14-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)15-16-13/h5-8,11,13,16H,1-4H2
InChIKeyWMORHWXOUHZOQJ-UHFFFAOYSA-N
XLogP3.53
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole?
The IUPAC name of 3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole (CID 45267781) is 3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole.
What is the SMILES notation for 3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole?
The canonical SMILES for 3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole is Clc1ccc(C2NN=C3CCCCC32)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole?
The InChIKey is WMORHWXOUHZOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c14-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)15-16-13/h5-8,11,13,16H,1-4H2.
What are the key properties of 3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole?
3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole has a molecular weight of 234.73 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole is sourced from PubChem (CID 45267781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).