1-(4-bromo-3-methylphenyl)pyrazole;(2-methyl-4-pyrazol-1-ylphenyl)boronic acid

C20H20BBrN4O2 — CID 159652019

IUPAC1-(4-bromo-3-methylphenyl)pyrazole;(2-methyl-4-pyrazol-1-ylphenyl)boronic acid
SMILESCc1cc(-n2cccn2)ccc1B(O)O.Cc1cc(-n2cccn2)ccc1Br
InChIInChI=1S/C10H11BN2O2.C10H9BrN2/c1-8-7-9(13-6-2-5-12-13)3-4-10(8)11(14)15;1-8-7-9(3-4-10(8)11)13-6-2-5-12-13/h2-7,14-15H,1H3;2-7H,1H3
InChIKeyMRRPDLPLXSETLG-UHFFFAOYSA-N
MW439.12 g/mol
LogP2.80
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)pyrazole;(2-methyl-4-pyrazol-1-ylphenyl)boronic acid

1-(4-bromo-3-methylphenyl)pyrazole;(2-methyl-4-pyrazol-1-ylphenyl)boronic acid (PubChem CID 159652019) has the molecular formula C20H20BBrN4O2 and a molecular weight of 439.12 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)pyrazole;(2-methyl-4-pyrazol-1-ylphenyl)boronic acid.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)pyrazole;(2-methyl-4-pyrazol-1-ylphenyl)boronic acid
PubChem CID159652019
Molecular FormulaC20H20BBrN4O2
Molecular Weight439.12 g/mol
Exact Mass438.09
IUPAC Name1-(4-bromo-3-methylphenyl)pyrazole;(2-methyl-4-pyrazol-1-ylphenyl)boronic acid
SMILESCc1cc(-n2cccn2)ccc1B(O)O.Cc1cc(-n2cccn2)ccc1Br
InChIInChI=1S/C10H11BN2O2.C10H9BrN2/c1-8-7-9(13-6-2-5-12-13)3-4-10(8)11(14)15;1-8-7-9(3-4-10(8)11)13-6-2-5-12-13/h2-7,14-15H,1H3;2-7H,1H3
InChIKeyMRRPDLPLXSETLG-UHFFFAOYSA-N
XLogP2.80
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.12
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Bromophenyl)-4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-(p-tolyl)pyrazole
CID 118734047
4-(1-(4-Bromophenyl)-3-phenyl-4,5-dihydro-1h-pyrazol-5-yl)-1-(4-fluorophenyl)-1h-pyrazole
CID 129867236
1-(4-Bromophenyl)-4-(1-(4-fluorophenyl)-3-phenyl-4,5-dihydro-1h-pyrazol-5-yl)-1h-pyrazole
CID 129867256
3-(4-Bromophenyl)-4-(5-methyl-2-phenylpyrazol-3-yl)-1-phenylpyrazole
CID 76331502
5-[2-Bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]boronic acid
CID 157115335
1-(4-Bromophenyl)-4-(1-(4-bromophenyl)-3-phenyl-4,5-dihydro-1h-pyrazol-5-yl)-1h-pyrazole
CID 129867132
1-(4-Bromophenyl)-4-(1-(3,4-dimethylphenyl)-3-phenyl-4,5-dihydro-1h-pyrazol-5-yl)-1h-pyrazole
CID 129867234
4-(1-(4-Bromophenyl)-3-phenyl-4,5-dihydro-1h-pyrazol-5-yl)-1-(3,4-dimethylphenyl)-1h-pyrazole
CID 129867247
1-(4-Bromophenyl)-4-(3-phenyl-1-p-tolyl-4,5-dihydro-1h-pyrazol-5-yl)-1h-pyrazole
CID 129867249
4-(1-(4-Bromophenyl)-3-phenyl-4,5-dihydro-1h-pyrazol-5-yl)-1-p-tolyl-1h-pyrazole
CID 129867258
1-(4-Bromophenyl)-4-(1,3-diphenyl-4,5-dihydro-1h-pyrazol-5-yl)-1h-pyrazole
CID 129867286
4-(1-(4-Bromophenyl)-3-phenyl-4,5-dihydro-1h-pyrazol-5-yl)-1-phenyl-1h-pyrazole
CID 129867288

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)pyrazole;(2-methyl-4-pyrazol-1-ylphenyl)boronic acid?
The IUPAC name of 1-(4-bromo-3-methylphenyl)pyrazole;(2-methyl-4-pyrazol-1-ylphenyl)boronic acid (CID 159652019) is 1-(4-bromo-3-methylphenyl)pyrazole;(2-methyl-4-pyrazol-1-ylphenyl)boronic acid.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)pyrazole;(2-methyl-4-pyrazol-1-ylphenyl)boronic acid?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)pyrazole;(2-methyl-4-pyrazol-1-ylphenyl)boronic acid is Cc1cc(-n2cccn2)ccc1B(O)O.Cc1cc(-n2cccn2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)pyrazole;(2-methyl-4-pyrazol-1-ylphenyl)boronic acid?
The InChIKey is MRRPDLPLXSETLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BN2O2.C10H9BrN2/c1-8-7-9(13-6-2-5-12-13)3-4-10(8)11(14)15;1-8-7-9(3-4-10(8)11)13-6-2-5-12-13/h2-7,14-15H,1H3;2-7H,1H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)pyrazole;(2-methyl-4-pyrazol-1-ylphenyl)boronic acid?
1-(4-bromo-3-methylphenyl)pyrazole;(2-methyl-4-pyrazol-1-ylphenyl)boronic acid has a molecular weight of 439.12 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)pyrazole;(2-methyl-4-pyrazol-1-ylphenyl)boronic acid is sourced from PubChem (CID 159652019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).