4-bromo-1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-[(E)-2-phenylethenyl]pyrazole;1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C46H56BBrN8O2 — CID 162159288

IUPAC4-bromo-1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-[(E)-2-phenylethenyl]pyrazole;1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1ncc(Br)c1CCc1ccccc1.Cn1nccc1/C=C/c1ccccc1.Cn1nccc1B1OC(C)(C)C(C)(C)O1.Cn1nccc1CCc1ccccc1
InChIInChI=1S/C12H13BrN2.C12H14N2.C12H12N2.C10H17BN2O2/c1-15-12(11(13)9-14-15)8-7-10-5-3-2-4-6-10;2*1-14-12(9-10-13-14)8-7-11-5-3-2-4-6-11;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5/h2-6,9H,7-8H2,1H3;2-6,9-10H,7-8H2,1H3;2-10H,1H3;6-7H,1-5H3/b;;8-7+;
InChIKeyZMGJHMTWWFOYHL-ZJMGZQSDSA-N
MW843.72 g/mol
LogP8.48
Rot. Bonds9

About 4-bromo-1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-[(E)-2-phenylethenyl]pyrazole;1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

4-bromo-1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-[(E)-2-phenylethenyl]pyrazole;1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 162159288) has the molecular formula C46H56BBrN8O2 and a molecular weight of 843.72 g/mol. Its IUPAC name is 4-bromo-1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-[(E)-2-phenylethenyl]pyrazole;1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-[(E)-2-phenylethenyl]pyrazole;1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID162159288
Molecular FormulaC46H56BBrN8O2
Molecular Weight843.72 g/mol
Exact Mass842.38
IUPAC Name4-bromo-1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-[(E)-2-phenylethenyl]pyrazole;1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1ncc(Br)c1CCc1ccccc1.Cn1nccc1/C=C/c1ccccc1.Cn1nccc1B1OC(C)(C)C(C)(C)O1.Cn1nccc1CCc1ccccc1
InChIInChI=1S/C12H13BrN2.C12H14N2.C12H12N2.C10H17BN2O2/c1-15-12(11(13)9-14-15)8-7-10-5-3-2-4-6-10;2*1-14-12(9-10-13-14)8-7-11-5-3-2-4-6-11;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5/h2-6,9H,7-8H2,1H3;2-6,9-10H,7-8H2,1H3;2-10H,1H3;6-7H,1-5H3/b;;8-7+;
InChIKeyZMGJHMTWWFOYHL-ZJMGZQSDSA-N
XLogP8.48
TPSA89.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.72
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-bromo-1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-[(E)-2-phenylethenyl]pyrazole;1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Related Compounds

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5-Bromo-3-iodo-1-methylindazole;5-bromo-1-methyl-3-(1-methylpyrazol-4-yl)indazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
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1-Bromo-2-chlorobenzene;4-bromo-5-(2-chlorophenyl)-1-methylpyrazole;5-(2-chlorophenyl)-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
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1-Benzyl-4-bromo-3-methylpyrazole;1-benzyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
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1-Benzyl-4-bromo-3-methylpyrazole;1-benzyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161179045

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-[(E)-2-phenylethenyl]pyrazole;1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 4-bromo-1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-[(E)-2-phenylethenyl]pyrazole;1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 162159288) is 4-bromo-1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-[(E)-2-phenylethenyl]pyrazole;1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 4-bromo-1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-[(E)-2-phenylethenyl]pyrazole;1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 4-bromo-1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-[(E)-2-phenylethenyl]pyrazole;1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1ncc(Br)c1CCc1ccccc1.Cn1nccc1/C=C/c1ccccc1.Cn1nccc1B1OC(C)(C)C(C)(C)O1.Cn1nccc1CCc1ccccc1.
What is the InChIKey of 4-bromo-1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-[(E)-2-phenylethenyl]pyrazole;1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is ZMGJHMTWWFOYHL-ZJMGZQSDSA-N. The full InChI is InChI=1S/C12H13BrN2.C12H14N2.C12H12N2.C10H17BN2O2/c1-15-12(11(13)9-14-15)8-7-10-5-3-2-4-6-10;2*1-14-12(9-10-13-14)8-7-11-5-3-2-4-6-11;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5/h2-6,9H,7-8H2,1H3;2-6,9-10H,7-8H2,1H3;2-10H,1H3;6-7H,1-5H3/b;;8-7+;.
What are the key properties of 4-bromo-1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-[(E)-2-phenylethenyl]pyrazole;1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
4-bromo-1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-[(E)-2-phenylethenyl]pyrazole;1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 843.72 g/mol, XLogP of 8.48, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-[(E)-2-phenylethenyl]pyrazole;1-methyl-5-(2-phenylethyl)pyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 162159288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).