4-bromo-5-(4-fluorophenyl)-3-methyl-1-(2-methylsulfanylethyl)pyrazole

C13H14BrFN2S — CID 59281300

IUPAC4-bromo-5-(4-fluorophenyl)-3-methyl-1-(2-methylsulfanylethyl)pyrazole
SMILESCSCCn1nc(C)c(Br)c1-c1ccc(F)cc1
InChIInChI=1S/C13H14BrFN2S/c1-9-12(14)13(17(16-9)7-8-18-2)10-3-5-11(15)6-4-10/h3-6H,7-8H2,1-2H3
InChIKeyKPUBOGBCMOGZOV-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.12
Rot. Bonds4

About 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(2-methylsulfanylethyl)pyrazole

4-bromo-5-(4-fluorophenyl)-3-methyl-1-(2-methylsulfanylethyl)pyrazole (PubChem CID 59281300) has the molecular formula C13H14BrFN2S and a molecular weight of 329.24 g/mol. Its IUPAC name is 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(2-methylsulfanylethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-5-(4-fluorophenyl)-3-methyl-1-(2-methylsulfanylethyl)pyrazole
PubChem CID59281300
Molecular FormulaC13H14BrFN2S
Molecular Weight329.24 g/mol
Exact Mass328.00
IUPAC Name4-bromo-5-(4-fluorophenyl)-3-methyl-1-(2-methylsulfanylethyl)pyrazole
SMILESCSCCn1nc(C)c(Br)c1-c1ccc(F)cc1
InChIInChI=1S/C13H14BrFN2S/c1-9-12(14)13(17(16-9)7-8-18-2)10-3-5-11(15)6-4-10/h3-6H,7-8H2,1-2H3
InChIKeyKPUBOGBCMOGZOV-UHFFFAOYSA-N
XLogP4.12
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(2-methylsulfanylethyl)pyrazole?
The IUPAC name of 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(2-methylsulfanylethyl)pyrazole (CID 59281300) is 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(2-methylsulfanylethyl)pyrazole.
What is the SMILES notation for 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(2-methylsulfanylethyl)pyrazole?
The canonical SMILES for 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(2-methylsulfanylethyl)pyrazole is CSCCn1nc(C)c(Br)c1-c1ccc(F)cc1.
What is the InChIKey of 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(2-methylsulfanylethyl)pyrazole?
The InChIKey is KPUBOGBCMOGZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2S/c1-9-12(14)13(17(16-9)7-8-18-2)10-3-5-11(15)6-4-10/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(2-methylsulfanylethyl)pyrazole?
4-bromo-5-(4-fluorophenyl)-3-methyl-1-(2-methylsulfanylethyl)pyrazole has a molecular weight of 329.24 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(2-methylsulfanylethyl)pyrazole is sourced from PubChem (CID 59281300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).