3-chloro-5-(4-fluorobutylsulfonylmethyl)-6-methyl-2H-indazole

C13H16ClFN2O2S — CID 161323792

IUPAC3-chloro-5-(4-fluorobutylsulfonylmethyl)-6-methyl-2H-indazole
SMILESCc1cc2n[nH]c(Cl)c2cc1CS(=O)(=O)CCCCF
InChIInChI=1S/C13H16ClFN2O2S/c1-9-6-12-11(13(14)17-16-12)7-10(9)8-20(18,19)5-3-2-4-15/h6-7H,2-5,8H2,1H3,(H,16,17)
InChIKeyVRRWRMSZDWGECY-UHFFFAOYSA-N
MW318.80 g/mol
LogP3.19
Rot. Bonds6

About 3-chloro-5-(4-fluorobutylsulfonylmethyl)-6-methyl-2H-indazole

3-chloro-5-(4-fluorobutylsulfonylmethyl)-6-methyl-2H-indazole (PubChem CID 161323792) has the molecular formula C13H16ClFN2O2S and a molecular weight of 318.80 g/mol. Its IUPAC name is 3-chloro-5-(4-fluorobutylsulfonylmethyl)-6-methyl-2H-indazole.

Molecular Properties

Compound Name3-chloro-5-(4-fluorobutylsulfonylmethyl)-6-methyl-2H-indazole
PubChem CID161323792
Molecular FormulaC13H16ClFN2O2S
Molecular Weight318.80 g/mol
Exact Mass318.06
IUPAC Name3-chloro-5-(4-fluorobutylsulfonylmethyl)-6-methyl-2H-indazole
SMILESCc1cc2n[nH]c(Cl)c2cc1CS(=O)(=O)CCCCF
InChIInChI=1S/C13H16ClFN2O2S/c1-9-6-12-11(13(14)17-16-12)7-10(9)8-20(18,19)5-3-2-4-15/h6-7H,2-5,8H2,1H3,(H,16,17)
InChIKeyVRRWRMSZDWGECY-UHFFFAOYSA-N
XLogP3.19
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-5-(4-fluorobutylsulfonylmethyl)-6-methyl-2H-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 3-chloro-5-(4-fluorobutylsulfonylmethyl)-6-methyl-2H-indazole?
The IUPAC name of 3-chloro-5-(4-fluorobutylsulfonylmethyl)-6-methyl-2H-indazole (CID 161323792) is 3-chloro-5-(4-fluorobutylsulfonylmethyl)-6-methyl-2H-indazole.
What is the SMILES notation for 3-chloro-5-(4-fluorobutylsulfonylmethyl)-6-methyl-2H-indazole?
The canonical SMILES for 3-chloro-5-(4-fluorobutylsulfonylmethyl)-6-methyl-2H-indazole is Cc1cc2n[nH]c(Cl)c2cc1CS(=O)(=O)CCCCF.
What is the InChIKey of 3-chloro-5-(4-fluorobutylsulfonylmethyl)-6-methyl-2H-indazole?
The InChIKey is VRRWRMSZDWGECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O2S/c1-9-6-12-11(13(14)17-16-12)7-10(9)8-20(18,19)5-3-2-4-15/h6-7H,2-5,8H2,1H3,(H,16,17).
What are the key properties of 3-chloro-5-(4-fluorobutylsulfonylmethyl)-6-methyl-2H-indazole?
3-chloro-5-(4-fluorobutylsulfonylmethyl)-6-methyl-2H-indazole has a molecular weight of 318.80 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-fluorobutylsulfonylmethyl)-6-methyl-2H-indazole is sourced from PubChem (CID 161323792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).