4-bromo-5-(4-fluorophenyl)-3-methyl-1-(4-methylsulfonylbutyl)pyrazole

C15H18BrFN2O2S — CID 59281560

IUPAC4-bromo-5-(4-fluorophenyl)-3-methyl-1-(4-methylsulfonylbutyl)pyrazole
SMILESCc1nn(CCCCS(C)(=O)=O)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C15H18BrFN2O2S/c1-11-14(16)15(12-5-7-13(17)8-6-12)19(18-11)9-3-4-10-22(2,20)21/h5-8H,3-4,9-10H2,1-2H3
InChIKeyNUEYMEMIGYISEK-UHFFFAOYSA-N
MW389.29 g/mol
LogP3.58
Rot. Bonds6

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

4-bromo-5-(4-fluorophenyl)-3-methyl-1-(4-methylsulfonylbutyl)pyrazole (PubChem CID 59281560) has the molecular formula C15H18BrFN2O2S and a molecular weight of 389.29 g/mol. Its IUPAC name is 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(4-methylsulfonylbutyl)pyrazole.

Molecular Properties

Compound Name4-bromo-5-(4-fluorophenyl)-3-methyl-1-(4-methylsulfonylbutyl)pyrazole
PubChem CID59281560
Molecular FormulaC15H18BrFN2O2S
Molecular Weight389.29 g/mol
Exact Mass388.03
IUPAC Name4-bromo-5-(4-fluorophenyl)-3-methyl-1-(4-methylsulfonylbutyl)pyrazole
SMILESCc1nn(CCCCS(C)(=O)=O)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C15H18BrFN2O2S/c1-11-14(16)15(12-5-7-13(17)8-6-12)19(18-11)9-3-4-10-22(2,20)21/h5-8H,3-4,9-10H2,1-2H3
InChIKeyNUEYMEMIGYISEK-UHFFFAOYSA-N
XLogP3.58
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(4-methylsulfonylbutyl)pyrazole?
The IUPAC name of 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(4-methylsulfonylbutyl)pyrazole (CID 59281560) is 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(4-methylsulfonylbutyl)pyrazole.
What is the SMILES notation for 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(4-methylsulfonylbutyl)pyrazole?
The canonical SMILES for 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(4-methylsulfonylbutyl)pyrazole is Cc1nn(CCCCS(C)(=O)=O)c(-c2ccc(F)cc2)c1Br.
What is the InChIKey of 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(4-methylsulfonylbutyl)pyrazole?
The InChIKey is NUEYMEMIGYISEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O2S/c1-11-14(16)15(12-5-7-13(17)8-6-12)19(18-11)9-3-4-10-22(2,20)21/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(4-methylsulfonylbutyl)pyrazole?
4-bromo-5-(4-fluorophenyl)-3-methyl-1-(4-methylsulfonylbutyl)pyrazole has a molecular weight of 389.29 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(4-methylsulfonylbutyl)pyrazole is sourced from PubChem (CID 59281560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).