1-(bromomethyl)-4-methylbenzene;4-bromo-1-[(4-methylphenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[(4-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C39H46BBr3N6O2 — CID 167683710

IUPAC1-(bromomethyl)-4-methylbenzene;4-bromo-1-[(4-methylphenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[(4-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESBrc1cn[nH]c1.Cc1ccc(CBr)cc1.Cc1ccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1.Cc1ccc(Cn2cc(Br)cn2)cc1
InChIInChI=1S/C17H23BN2O2.C11H11BrN2.C8H9Br.C3H3BrN2/c1-13-6-8-14(9-7-13)11-20-12-15(10-19-20)18-21-16(2,3)17(4,5)22-18;1-9-2-4-10(5-3-9)7-14-8-11(12)6-13-14;1-7-2-4-8(6-9)5-3-7;4-3-1-5-6-2-3/h6-10,12H,11H2,1-5H3;2-6,8H,7H2,1H3;2-5H,6H2,1H3;1-2H,(H,5,6)
InChIKeyVXGCEKPWHSBSAV-UHFFFAOYSA-N
MW881.36 g/mol
LogP9.60
Rot. Bonds6

About 1-(bromomethyl)-4-methylbenzene;4-bromo-1-[(4-methylphenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[(4-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-(bromomethyl)-4-methylbenzene;4-bromo-1-[(4-methylphenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[(4-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 167683710) has the molecular formula C39H46BBr3N6O2 and a molecular weight of 881.36 g/mol. Its IUPAC name is 1-(bromomethyl)-4-methylbenzene;4-bromo-1-[(4-methylphenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[(4-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(bromomethyl)-4-methylbenzene;4-bromo-1-[(4-methylphenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[(4-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID167683710
Molecular FormulaC39H46BBr3N6O2
Molecular Weight881.36 g/mol
Exact Mass878.13
IUPAC Name1-(bromomethyl)-4-methylbenzene;4-bromo-1-[(4-methylphenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[(4-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESBrc1cn[nH]c1.Cc1ccc(CBr)cc1.Cc1ccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1.Cc1ccc(Cn2cc(Br)cn2)cc1
InChIInChI=1S/C17H23BN2O2.C11H11BrN2.C8H9Br.C3H3BrN2/c1-13-6-8-14(9-7-13)11-20-12-15(10-19-20)18-21-16(2,3)17(4,5)22-18;1-9-2-4-10(5-3-9)7-14-8-11(12)6-13-14;1-7-2-4-8(6-9)5-3-7;4-3-1-5-6-2-3/h6-10,12H,11H2,1-5H3;2-6,8H,7H2,1H3;2-5H,6H2,1H3;1-2H,(H,5,6)
InChIKeyVXGCEKPWHSBSAV-UHFFFAOYSA-N
XLogP9.60
TPSA82.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.36
LogP ≤ 59.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromophenyl)-1H-pyrazole;methyl 2-bromoacetate;methyl 2-[4-(4-bromophenyl)pyrazol-1-yl]acetate;methyl 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]acetate
CID 157749513
4-(3-bromophenyl)-1H-pyrazole;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole-1-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
CID 158356585
1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 158490940
4-(4-bromophenyl)-1H-pyrazole;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
CID 159036291
3-bromopropylbenzene;1-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 159480011
1-bromo-2-methoxyethane;4-bromo-1-(2-methoxyethyl)pyrazole;4-(4-bromophenyl)-1-(2-methoxyethyl)pyrazole;4-bromo-1H-pyrazole;1,4-dibromobenzene;1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
CID 160102379
5-(1-benzylpyrazol-4-yl)-1-methylpyridin-2-one;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;5-bromo-1-methylpyridin-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 160588934
4-(4-bromophenyl)-1H-pyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
CID 160673561
1-[(2,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-ethyl-2,4-difluorobenzene;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 160696155
4-bromo-1-phenylpyrazole;4-bromo-1H-pyrazole;iodobenzene;1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 161396202
3-Benzylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine;1-benzyl-4-(4-propylphenyl)pyrazole;2-[4-(1-benzylpyrazol-4-yl)phenyl]ethanamine;1-bromo-4-propylbenzene;hydrochloride
CID 161604041
1-benzyl-4-iodopyrazole;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;ethane;4-iodo-1H-pyrazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161610143

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-methylbenzene;4-bromo-1-[(4-methylphenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[(4-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(bromomethyl)-4-methylbenzene;4-bromo-1-[(4-methylphenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[(4-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 167683710) is 1-(bromomethyl)-4-methylbenzene;4-bromo-1-[(4-methylphenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[(4-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(bromomethyl)-4-methylbenzene;4-bromo-1-[(4-methylphenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[(4-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(bromomethyl)-4-methylbenzene;4-bromo-1-[(4-methylphenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[(4-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Brc1cn[nH]c1.Cc1ccc(CBr)cc1.Cc1ccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1.Cc1ccc(Cn2cc(Br)cn2)cc1.
What is the InChIKey of 1-(bromomethyl)-4-methylbenzene;4-bromo-1-[(4-methylphenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[(4-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is VXGCEKPWHSBSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O2.C11H11BrN2.C8H9Br.C3H3BrN2/c1-13-6-8-14(9-7-13)11-20-12-15(10-19-20)18-21-16(2,3)17(4,5)22-18;1-9-2-4-10(5-3-9)7-14-8-11(12)6-13-14;1-7-2-4-8(6-9)5-3-7;4-3-1-5-6-2-3/h6-10,12H,11H2,1-5H3;2-6,8H,7H2,1H3;2-5H,6H2,1H3;1-2H,(H,5,6).
What are the key properties of 1-(bromomethyl)-4-methylbenzene;4-bromo-1-[(4-methylphenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[(4-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(bromomethyl)-4-methylbenzene;4-bromo-1-[(4-methylphenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[(4-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 881.36 g/mol, XLogP of 9.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-methylbenzene;4-bromo-1-[(4-methylphenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[(4-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 167683710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).