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

C46H58BBrN4O6S2 — CID 167605667

IUPAC5-(4-bromophenyl)-1-(2-methylpropyl)-3-propan-2-ylpyrazole;1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazole;(3-methylsulfonylphenyl)boronic acid
SMILESCC(C)Cn1nc(C(C)C)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.CC(C)Cn1nc(C(C)C)cc1-c1ccc(Br)cc1.CS(=O)(=O)c1cccc(B(O)O)c1
InChIInChI=1S/C23H28N2O2S.C16H21BrN2.C7H9BO4S/c1-16(2)15-25-23(14-22(24-25)17(3)4)19-11-9-18(10-12-19)20-7-6-8-21(13-20)28(5,26)27;1-11(2)10-19-16(9-15(18-19)12(3)4)13-5-7-14(17)8-6-13;1-13(11,12)7-4-2-3-6(5-7)8(9)10/h6-14,16-17H,15H2,1-5H3;5-9,11-12H,10H2,1-4H3;2-5,9-10H,1H3
InChIKeyKIPUNFQIAZFGBK-UHFFFAOYSA-N
MW917.84 g/mol
LogP9.26
Rot. Bonds12

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

5-(4-bromophenyl)-1-(2-methylpropyl)-3-propan-2-ylpyrazole;1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazole;(3-methylsulfonylphenyl)boronic acid (PubChem CID 167605667) has the molecular formula C46H58BBrN4O6S2 and a molecular weight of 917.84 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-(2-methylpropyl)-3-propan-2-ylpyrazole;1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazole;(3-methylsulfonylphenyl)boronic acid.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-(2-methylpropyl)-3-propan-2-ylpyrazole;1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazole;(3-methylsulfonylphenyl)boronic acid
PubChem CID167605667
Molecular FormulaC46H58BBrN4O6S2
Molecular Weight917.84 g/mol
Exact Mass916.31
IUPAC Name5-(4-bromophenyl)-1-(2-methylpropyl)-3-propan-2-ylpyrazole;1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazole;(3-methylsulfonylphenyl)boronic acid
SMILESCC(C)Cn1nc(C(C)C)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.CC(C)Cn1nc(C(C)C)cc1-c1ccc(Br)cc1.CS(=O)(=O)c1cccc(B(O)O)c1
InChIInChI=1S/C23H28N2O2S.C16H21BrN2.C7H9BO4S/c1-16(2)15-25-23(14-22(24-25)17(3)4)19-11-9-18(10-12-19)20-7-6-8-21(13-20)28(5,26)27;1-11(2)10-19-16(9-15(18-19)12(3)4)13-5-7-14(17)8-6-13;1-13(11,12)7-4-2-3-6(5-7)8(9)10/h6-14,16-17H,15H2,1-5H3;5-9,11-12H,10H2,1-4H3;2-5,9-10H,1H3
InChIKeyKIPUNFQIAZFGBK-UHFFFAOYSA-N
XLogP9.26
TPSA144.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.84
LogP ≤ 59.26
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)-1-(2-methylpropyl)-3-propan-2-ylpyrazole;1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazole;(3-methylsulfonylphenyl)boronic acid?
The IUPAC name of 5-(4-bromophenyl)-1-(2-methylpropyl)-3-propan-2-ylpyrazole;1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazole;(3-methylsulfonylphenyl)boronic acid (CID 167605667) is 5-(4-bromophenyl)-1-(2-methylpropyl)-3-propan-2-ylpyrazole;1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazole;(3-methylsulfonylphenyl)boronic acid.
What is the SMILES notation for 5-(4-bromophenyl)-1-(2-methylpropyl)-3-propan-2-ylpyrazole;1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazole;(3-methylsulfonylphenyl)boronic acid?
The canonical SMILES for 5-(4-bromophenyl)-1-(2-methylpropyl)-3-propan-2-ylpyrazole;1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazole;(3-methylsulfonylphenyl)boronic acid is CC(C)Cn1nc(C(C)C)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.CC(C)Cn1nc(C(C)C)cc1-c1ccc(Br)cc1.CS(=O)(=O)c1cccc(B(O)O)c1.
What is the InChIKey of 5-(4-bromophenyl)-1-(2-methylpropyl)-3-propan-2-ylpyrazole;1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazole;(3-methylsulfonylphenyl)boronic acid?
The InChIKey is KIPUNFQIAZFGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S.C16H21BrN2.C7H9BO4S/c1-16(2)15-25-23(14-22(24-25)17(3)4)19-11-9-18(10-12-19)20-7-6-8-21(13-20)28(5,26)27;1-11(2)10-19-16(9-15(18-19)12(3)4)13-5-7-14(17)8-6-13;1-13(11,12)7-4-2-3-6(5-7)8(9)10/h6-14,16-17H,15H2,1-5H3;5-9,11-12H,10H2,1-4H3;2-5,9-10H,1H3.
What are the key properties of 5-(4-bromophenyl)-1-(2-methylpropyl)-3-propan-2-ylpyrazole;1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazole;(3-methylsulfonylphenyl)boronic acid?
5-(4-bromophenyl)-1-(2-methylpropyl)-3-propan-2-ylpyrazole;1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazole;(3-methylsulfonylphenyl)boronic acid has a molecular weight of 917.84 g/mol, XLogP of 9.26, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-(2-methylpropyl)-3-propan-2-ylpyrazole;1-(2-methylpropyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazole;(3-methylsulfonylphenyl)boronic acid is sourced from PubChem (CID 167605667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).