4-chloro-3-phenyl-4,5,6,7-tetrahydro-1H-indazole

C13H13ClN2 — CID 66489574

IUPAC4-chloro-3-phenyl-4,5,6,7-tetrahydro-1H-indazole
SMILESClC1CCCc2[nH]nc(-c3ccccc3)c21
InChIInChI=1S/C13H13ClN2/c14-10-7-4-8-11-12(10)13(16-15-11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,15,16)
InChIKeyUPRDWCSBXWUCIG-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.69
Rot. Bonds1

About 4-chloro-3-phenyl-4,5,6,7-tetrahydro-1H-indazole

4-chloro-3-phenyl-4,5,6,7-tetrahydro-1H-indazole (PubChem CID 66489574) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 4-chloro-3-phenyl-4,5,6,7-tetrahydro-1H-indazole.

Molecular Properties

Compound Name4-chloro-3-phenyl-4,5,6,7-tetrahydro-1H-indazole
PubChem CID66489574
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC Name4-chloro-3-phenyl-4,5,6,7-tetrahydro-1H-indazole
SMILESClC1CCCc2[nH]nc(-c3ccccc3)c21
InChIInChI=1S/C13H13ClN2/c14-10-7-4-8-11-12(10)13(16-15-11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,15,16)
InChIKeyUPRDWCSBXWUCIG-UHFFFAOYSA-N
XLogP3.69
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-phenyl-4,5,6,7-tetrahydro-1H-indazole?
The IUPAC name of 4-chloro-3-phenyl-4,5,6,7-tetrahydro-1H-indazole (CID 66489574) is 4-chloro-3-phenyl-4,5,6,7-tetrahydro-1H-indazole.
What is the SMILES notation for 4-chloro-3-phenyl-4,5,6,7-tetrahydro-1H-indazole?
The canonical SMILES for 4-chloro-3-phenyl-4,5,6,7-tetrahydro-1H-indazole is ClC1CCCc2[nH]nc(-c3ccccc3)c21.
What is the InChIKey of 4-chloro-3-phenyl-4,5,6,7-tetrahydro-1H-indazole?
The InChIKey is UPRDWCSBXWUCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2/c14-10-7-4-8-11-12(10)13(16-15-11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,15,16).
What are the key properties of 4-chloro-3-phenyl-4,5,6,7-tetrahydro-1H-indazole?
4-chloro-3-phenyl-4,5,6,7-tetrahydro-1H-indazole has a molecular weight of 232.71 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-phenyl-4,5,6,7-tetrahydro-1H-indazole is sourced from PubChem (CID 66489574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).