2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-5,6-dihydro-4H-cyclopenta[c]pyrazole

C13H12ClFN2S — CID 22762236

IUPAC2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-5,6-dihydro-4H-cyclopenta[c]pyrazole
SMILESCSc1c2c(nn1-c1ccc(Cl)cc1F)CCC2
InChIInChI=1S/C13H12ClFN2S/c1-18-13-9-3-2-4-11(9)16-17(13)12-6-5-8(14)7-10(12)15/h5-7H,2-4H2,1H3
InChIKeyQYCFUSOOGMPVIH-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.88
Rot. Bonds2

About 2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-5,6-dihydro-4H-cyclopenta[c]pyrazole

2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-5,6-dihydro-4H-cyclopenta[c]pyrazole (PubChem CID 22762236) has the molecular formula C13H12ClFN2S and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-5,6-dihydro-4H-cyclopenta[c]pyrazole.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-5,6-dihydro-4H-cyclopenta[c]pyrazole
PubChem CID22762236
Molecular FormulaC13H12ClFN2S
Molecular Weight282.77 g/mol
Exact Mass282.04
IUPAC Name2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-5,6-dihydro-4H-cyclopenta[c]pyrazole
SMILESCSc1c2c(nn1-c1ccc(Cl)cc1F)CCC2
InChIInChI=1S/C13H12ClFN2S/c1-18-13-9-3-2-4-11(9)16-17(13)12-6-5-8(14)7-10(12)15/h5-7H,2-4H2,1H3
InChIKeyQYCFUSOOGMPVIH-UHFFFAOYSA-N
XLogP3.88
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.88
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-5,6-dihydro-4H-cyclopenta[c]pyrazole?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-5,6-dihydro-4H-cyclopenta[c]pyrazole (CID 22762236) is 2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-5,6-dihydro-4H-cyclopenta[c]pyrazole.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-5,6-dihydro-4H-cyclopenta[c]pyrazole?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-5,6-dihydro-4H-cyclopenta[c]pyrazole is CSc1c2c(nn1-c1ccc(Cl)cc1F)CCC2.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-5,6-dihydro-4H-cyclopenta[c]pyrazole?
The InChIKey is QYCFUSOOGMPVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2S/c1-18-13-9-3-2-4-11(9)16-17(13)12-6-5-8(14)7-10(12)15/h5-7H,2-4H2,1H3.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-5,6-dihydro-4H-cyclopenta[c]pyrazole?
2-(4-chloro-2-fluorophenyl)-3-methylsulfanyl-5,6-dihydro-4H-cyclopenta[c]pyrazole has a molecular weight of 282.77 g/mol, XLogP of 3.88, 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-5,6-dihydro-4H-cyclopenta[c]pyrazole is sourced from PubChem (CID 22762236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).