2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-4,5,6,7-tetrahydroindazole

C14H14ClFN2S — CID 22762230

IUPAC2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-4,5,6,7-tetrahydroindazole
SMILESCSc1c2c(nn1-c1ccc(Cl)cc1F)CCCC2
InChIInChI=1S/C14H14ClFN2S/c1-19-14-10-4-2-3-5-12(10)17-18(14)13-7-6-9(15)8-11(13)16/h6-8H,2-5H2,1H3
InChIKeyUFPVORKCWQHVAM-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.27
Rot. Bonds2

About 2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-4,5,6,7-tetrahydroindazole

2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-4,5,6,7-tetrahydroindazole (PubChem CID 22762230) has the molecular formula C14H14ClFN2S and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-4,5,6,7-tetrahydroindazole
PubChem CID22762230
Molecular FormulaC14H14ClFN2S
Molecular Weight296.80 g/mol
Exact Mass296.06
IUPAC Name2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-4,5,6,7-tetrahydroindazole
SMILESCSc1c2c(nn1-c1ccc(Cl)cc1F)CCCC2
InChIInChI=1S/C14H14ClFN2S/c1-19-14-10-4-2-3-5-12(10)17-18(14)13-7-6-9(15)8-11(13)16/h6-8H,2-5H2,1H3
InChIKeyUFPVORKCWQHVAM-UHFFFAOYSA-N
XLogP4.27
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-4,5,6,7-tetrahydroindazole?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-4,5,6,7-tetrahydroindazole (CID 22762230) is 2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-4,5,6,7-tetrahydroindazole is CSc1c2c(nn1-c1ccc(Cl)cc1F)CCCC2.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-4,5,6,7-tetrahydroindazole?
The InChIKey is UFPVORKCWQHVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2S/c1-19-14-10-4-2-3-5-12(10)17-18(14)13-7-6-9(15)8-11(13)16/h6-8H,2-5H2,1H3.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-4,5,6,7-tetrahydroindazole?
2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-4,5,6,7-tetrahydroindazole has a molecular weight of 296.80 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 22762230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).