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

C36H38BBr2Cl3N6O2 — CID 159428311

IUPAC1-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
SMILESClc1ccccc1Br.Cn1ncc(Br)c1-c1ccccc1Cl.Cn1nccc1-c1ccccc1Cl.Cn1nccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C10H17BN2O2.C10H8BrClN2.C10H9ClN2.C6H4BrCl/c1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;1-14-10(8(11)6-13-14)7-4-2-3-5-9(7)12;1-13-10(6-7-12-13)8-4-2-3-5-9(8)11;7-5-3-1-2-4-6(5)8/h6-7H,1-5H3;2-6H,1H3;2-7H,1H3;1-4H
InChIKeyLQQSTEQSQVVXIM-UHFFFAOYSA-N
MW863.72 g/mol
LogP10.07
Rot. Bonds3

About 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

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 (PubChem CID 159428311) has the molecular formula C36H38BBr2Cl3N6O2 and a molecular weight of 863.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID159428311
Molecular FormulaC36H38BBr2Cl3N6O2
Molecular Weight863.72 g/mol
Exact Mass860.06
IUPAC Name1-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
SMILESClc1ccccc1Br.Cn1ncc(Br)c1-c1ccccc1Cl.Cn1nccc1-c1ccccc1Cl.Cn1nccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C10H17BN2O2.C10H8BrClN2.C10H9ClN2.C6H4BrCl/c1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;1-14-10(8(11)6-13-14)7-4-2-3-5-9(7)12;1-13-10(6-7-12-13)8-4-2-3-5-9(8)11;7-5-3-1-2-4-6(5)8/h6-7H,1-5H3;2-6H,1H3;2-7H,1H3;1-4H
InChIKeyLQQSTEQSQVVXIM-UHFFFAOYSA-N
XLogP10.07
TPSA71.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.72
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Bromo-4-chloro-2-[(1-methylpyrazol-3-yl)methyl]indazole;4-chloro-2-[(1-methylpyrazol-3-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157897645
5-Bromo-4-chloro-2-ethylindazole;4-chloro-2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 158229275
5-Bromo-4-chloro-2-methylindazole;4-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 159882701
2-Bromo-4-chloro-3-methylpyridine;bis(4-chloro-3-methyl-2-(1-methylpyrazol-3-yl)pyridine);1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160699825
5-Bromo-4-chloro-2-propan-2-ylindazole;4-chloro-2-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 161891386
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 159428311) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1ccccc1Br.Cn1ncc(Br)c1-c1ccccc1Cl.Cn1nccc1-c1ccccc1Cl.Cn1nccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is LQQSTEQSQVVXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BN2O2.C10H8BrClN2.C10H9ClN2.C6H4BrCl/c1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;1-14-10(8(11)6-13-14)7-4-2-3-5-9(7)12;1-13-10(6-7-12-13)8-4-2-3-5-9(8)11;7-5-3-1-2-4-6(5)8/h6-7H,1-5H3;2-6H,1H3;2-7H,1H3;1-4H.
What are the key properties of 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?
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 has a molecular weight of 863.72 g/mol, XLogP of 10.07, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159428311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).