6-chloro-4-ethynyl-1-(oxan-2-yl)indazole

C14H13ClN2O — CID 134298715

IUPAC6-chloro-4-ethynyl-1-(oxan-2-yl)indazole
SMILESC#Cc1cc(Cl)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C14H13ClN2O/c1-2-10-7-11(15)8-13-12(10)9-16-17(13)14-5-3-4-6-18-14/h1,7-9,14H,3-6H2
InChIKeyANMAGXWTQNMRIK-UHFFFAOYSA-N
MW260.72 g/mol
LogP3.37
Rot. Bonds1

About 6-chloro-4-ethynyl-1-(oxan-2-yl)indazole

6-chloro-4-ethynyl-1-(oxan-2-yl)indazole (PubChem CID 134298715) has the molecular formula C14H13ClN2O and a molecular weight of 260.72 g/mol. Its IUPAC name is 6-chloro-4-ethynyl-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name6-chloro-4-ethynyl-1-(oxan-2-yl)indazole
PubChem CID134298715
Molecular FormulaC14H13ClN2O
Molecular Weight260.72 g/mol
Exact Mass260.07
IUPAC Name6-chloro-4-ethynyl-1-(oxan-2-yl)indazole
SMILESC#Cc1cc(Cl)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C14H13ClN2O/c1-2-10-7-11(15)8-13-12(10)9-16-17(13)14-5-3-4-6-18-14/h1,7-9,14H,3-6H2
InChIKeyANMAGXWTQNMRIK-UHFFFAOYSA-N
XLogP3.37
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-4-ethynyl-1-(oxan-2-yl)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 6-chloro-4-ethynyl-1-(oxan-2-yl)indazole?
The IUPAC name of 6-chloro-4-ethynyl-1-(oxan-2-yl)indazole (CID 134298715) is 6-chloro-4-ethynyl-1-(oxan-2-yl)indazole.
What is the SMILES notation for 6-chloro-4-ethynyl-1-(oxan-2-yl)indazole?
The canonical SMILES for 6-chloro-4-ethynyl-1-(oxan-2-yl)indazole is C#Cc1cc(Cl)cc2c1cnn2C1CCCCO1.
What is the InChIKey of 6-chloro-4-ethynyl-1-(oxan-2-yl)indazole?
The InChIKey is ANMAGXWTQNMRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O/c1-2-10-7-11(15)8-13-12(10)9-16-17(13)14-5-3-4-6-18-14/h1,7-9,14H,3-6H2.
What are the key properties of 6-chloro-4-ethynyl-1-(oxan-2-yl)indazole?
6-chloro-4-ethynyl-1-(oxan-2-yl)indazole has a molecular weight of 260.72 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-ethynyl-1-(oxan-2-yl)indazole is sourced from PubChem (CID 134298715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).