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5-[2-(2-chloro-4-fluorophenyl)butyl]-1-(oxan-2-yl)indazole

C22H24ClFN2O — CID 126754825

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[2-(2-chloro-4-fluorophenyl)butyl]-1-(oxan-2-yl)indazole
SMILESCCC(Cc1ccc2c(cnn2C2CCCCO2)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C22H24ClFN2O/c1-2-16(19-8-7-18(24)13-20(19)23)11-15-6-9-21-17(12-15)14-25-26(21)22-5-3-4-10-27-22/h6-9,12-14,16,22H,2-5,10-11H2,1H3
InChIKeyRKIUQZVPRNDQHX-UHFFFAOYSA-N
MW386.90 g/mol
LogP6.26
Rot. Bonds5

About 5-[2-(2-chloro-4-fluorophenyl)butyl]-1-(oxan-2-yl)indazole

5-[2-(2-chloro-4-fluorophenyl)butyl]-1-(oxan-2-yl)indazole (PubChem CID 126754825) has the molecular formula C22H24ClFN2O and a molecular weight of 386.90 g/mol. Its IUPAC name is 5-[2-(2-chloro-4-fluorophenyl)butyl]-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name5-[2-(2-chloro-4-fluorophenyl)butyl]-1-(oxan-2-yl)indazole
PubChem CID126754825
Molecular FormulaC22H24ClFN2O
Molecular Weight386.90 g/mol
Exact Mass386.16
IUPAC Name5-[2-(2-chloro-4-fluorophenyl)butyl]-1-(oxan-2-yl)indazole
SMILESCCC(Cc1ccc2c(cnn2C2CCCCO2)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C22H24ClFN2O/c1-2-16(19-8-7-18(24)13-20(19)23)11-15-6-9-21-17(12-15)14-25-26(21)22-5-3-4-10-27-22/h6-9,12-14,16,22H,2-5,10-11H2,1H3
InChIKeyRKIUQZVPRNDQHX-UHFFFAOYSA-N
XLogP6.26
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.90
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chloro-4-fluorophenyl)butyl]-1-(oxan-2-yl)indazole?
The IUPAC name of 5-[2-(2-chloro-4-fluorophenyl)butyl]-1-(oxan-2-yl)indazole (CID 126754825) is 5-[2-(2-chloro-4-fluorophenyl)butyl]-1-(oxan-2-yl)indazole.
What is the SMILES notation for 5-[2-(2-chloro-4-fluorophenyl)butyl]-1-(oxan-2-yl)indazole?
The canonical SMILES for 5-[2-(2-chloro-4-fluorophenyl)butyl]-1-(oxan-2-yl)indazole is CCC(Cc1ccc2c(cnn2C2CCCCO2)c1)c1ccc(F)cc1Cl.
What is the InChIKey of 5-[2-(2-chloro-4-fluorophenyl)butyl]-1-(oxan-2-yl)indazole?
The InChIKey is RKIUQZVPRNDQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O/c1-2-16(19-8-7-18(24)13-20(19)23)11-15-6-9-21-17(12-15)14-25-26(21)22-5-3-4-10-27-22/h6-9,12-14,16,22H,2-5,10-11H2,1H3.
What are the key properties of 5-[2-(2-chloro-4-fluorophenyl)butyl]-1-(oxan-2-yl)indazole?
5-[2-(2-chloro-4-fluorophenyl)butyl]-1-(oxan-2-yl)indazole has a molecular weight of 386.90 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chloro-4-fluorophenyl)butyl]-1-(oxan-2-yl)indazole is sourced from PubChem (CID 126754825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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