5-(4-bromophenyl)-3-methyl-1-(2-methylpropyl)pyrazole;3-methyl-1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazole;(3-methylsulfonylphenyl)boronic acid

C42H50BBrN4O6S2 — CID 167675142

IUPAC5-(4-bromophenyl)-3-methyl-1-(2-methylpropyl)pyrazole;3-methyl-1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazole;(3-methylsulfonylphenyl)boronic acid
SMILESCS(=O)(=O)c1cccc(B(O)O)c1.Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n(CC(C)C)n1.Cc1cc(-c2ccc(Br)cc2)n(CC(C)C)n1
InChIInChI=1S/C21H24N2O2S.C14H17BrN2.C7H9BO4S/c1-15(2)14-23-21(12-16(3)22-23)18-10-8-17(9-11-18)19-6-5-7-20(13-19)26(4,24)25;1-10(2)9-17-14(8-11(3)16-17)12-4-6-13(15)7-5-12;1-13(11,12)7-4-2-3-6(5-7)8(9)10/h5-13,15H,14H2,1-4H3;4-8,10H,9H2,1-3H3;2-5,9-10H,1H3
InChIKeyURTULWFYGUSESH-UHFFFAOYSA-N
MW861.73 g/mol
LogP7.63
Rot. Bonds10

About 5-(4-bromophenyl)-3-methyl-1-(2-methylpropyl)pyrazole;3-methyl-1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazole;(3-methylsulfonylphenyl)boronic acid

5-(4-bromophenyl)-3-methyl-1-(2-methylpropyl)pyrazole;3-methyl-1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazole;(3-methylsulfonylphenyl)boronic acid (PubChem CID 167675142) has the molecular formula C42H50BBrN4O6S2 and a molecular weight of 861.73 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-methyl-1-(2-methylpropyl)pyrazole;3-methyl-1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazole;(3-methylsulfonylphenyl)boronic acid.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-methyl-1-(2-methylpropyl)pyrazole;3-methyl-1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazole;(3-methylsulfonylphenyl)boronic acid
PubChem CID167675142
Molecular FormulaC42H50BBrN4O6S2
Molecular Weight861.73 g/mol
Exact Mass860.24
IUPAC Name5-(4-bromophenyl)-3-methyl-1-(2-methylpropyl)pyrazole;3-methyl-1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazole;(3-methylsulfonylphenyl)boronic acid
SMILESCS(=O)(=O)c1cccc(B(O)O)c1.Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n(CC(C)C)n1.Cc1cc(-c2ccc(Br)cc2)n(CC(C)C)n1
InChIInChI=1S/C21H24N2O2S.C14H17BrN2.C7H9BO4S/c1-15(2)14-23-21(12-16(3)22-23)18-10-8-17(9-11-18)19-6-5-7-20(13-19)26(4,24)25;1-10(2)9-17-14(8-11(3)16-17)12-4-6-13(15)7-5-12;1-13(11,12)7-4-2-3-6(5-7)8(9)10/h5-13,15H,14H2,1-4H3;4-8,10H,9H2,1-3H3;2-5,9-10H,1H3
InChIKeyURTULWFYGUSESH-UHFFFAOYSA-N
XLogP7.63
TPSA144.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.73
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-methyl-1-(2-methylpropyl)pyrazole;3-methyl-1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazole;(3-methylsulfonylphenyl)boronic acid?
The IUPAC name of 5-(4-bromophenyl)-3-methyl-1-(2-methylpropyl)pyrazole;3-methyl-1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazole;(3-methylsulfonylphenyl)boronic acid (CID 167675142) is 5-(4-bromophenyl)-3-methyl-1-(2-methylpropyl)pyrazole;3-methyl-1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazole;(3-methylsulfonylphenyl)boronic acid.
What is the SMILES notation for 5-(4-bromophenyl)-3-methyl-1-(2-methylpropyl)pyrazole;3-methyl-1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazole;(3-methylsulfonylphenyl)boronic acid?
The canonical SMILES for 5-(4-bromophenyl)-3-methyl-1-(2-methylpropyl)pyrazole;3-methyl-1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazole;(3-methylsulfonylphenyl)boronic acid is CS(=O)(=O)c1cccc(B(O)O)c1.Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n(CC(C)C)n1.Cc1cc(-c2ccc(Br)cc2)n(CC(C)C)n1.
What is the InChIKey of 5-(4-bromophenyl)-3-methyl-1-(2-methylpropyl)pyrazole;3-methyl-1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazole;(3-methylsulfonylphenyl)boronic acid?
The InChIKey is URTULWFYGUSESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S.C14H17BrN2.C7H9BO4S/c1-15(2)14-23-21(12-16(3)22-23)18-10-8-17(9-11-18)19-6-5-7-20(13-19)26(4,24)25;1-10(2)9-17-14(8-11(3)16-17)12-4-6-13(15)7-5-12;1-13(11,12)7-4-2-3-6(5-7)8(9)10/h5-13,15H,14H2,1-4H3;4-8,10H,9H2,1-3H3;2-5,9-10H,1H3.
What are the key properties of 5-(4-bromophenyl)-3-methyl-1-(2-methylpropyl)pyrazole;3-methyl-1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazole;(3-methylsulfonylphenyl)boronic acid?
5-(4-bromophenyl)-3-methyl-1-(2-methylpropyl)pyrazole;3-methyl-1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazole;(3-methylsulfonylphenyl)boronic acid has a molecular weight of 861.73 g/mol, XLogP of 7.63, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-methyl-1-(2-methylpropyl)pyrazole;3-methyl-1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazole;(3-methylsulfonylphenyl)boronic acid is sourced from PubChem (CID 167675142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).