1-bromo-3-methylbenzene;4-(3-methylphenyl)-1H-pyrazole;4-(3-methylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole;trimethyl-[2-[[4-(3-methylphenyl)pyrazol-1-yl]methoxy]ethyl]silane

C47H55BrN8OSi — CID 158393271

IUPAC1-bromo-3-methylbenzene;4-(3-methylphenyl)-1H-pyrazole;4-(3-methylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole;trimethyl-[2-[[4-(3-methylphenyl)pyrazol-1-yl]methoxy]ethyl]silane
SMILESCc1cccc(-c2cn[nH]c2)c1.Cc1cccc(-c2cnn(COCC[Si](C)(C)C)c2)c1.Cc1cccc(-c2cnn(Cc3ccn[nH]3)c2)c1.Cc1cccc(Br)c1
InChIInChI=1S/C16H24N2OSi.C14H14N4.C10H10N2.C7H7Br/c1-14-6-5-7-15(10-14)16-11-17-18(12-16)13-19-8-9-20(2,3)4;1-11-3-2-4-12(7-11)13-8-16-18(9-13)10-14-5-6-15-17-14;1-8-3-2-4-9(5-8)10-6-11-12-7-10;1-6-3-2-4-7(8)5-6/h5-7,10-12H,8-9,13H2,1-4H3;2-9H,10H2,1H3,(H,15,17);2-7H,1H3,(H,11,12);2-5H,1H3
InChIKeyGXFQOQWTBJNYAW-UHFFFAOYSA-N
MW856.00 g/mol
LogP11.94
Rot. Bonds10

About 1-bromo-3-methylbenzene;4-(3-methylphenyl)-1H-pyrazole;4-(3-methylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole;trimethyl-[2-[[4-(3-methylphenyl)pyrazol-1-yl]methoxy]ethyl]silane

1-bromo-3-methylbenzene;4-(3-methylphenyl)-1H-pyrazole;4-(3-methylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole;trimethyl-[2-[[4-(3-methylphenyl)pyrazol-1-yl]methoxy]ethyl]silane (PubChem CID 158393271) has the molecular formula C47H55BrN8OSi and a molecular weight of 856.00 g/mol. Its IUPAC name is 1-bromo-3-methylbenzene;4-(3-methylphenyl)-1H-pyrazole;4-(3-methylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole;trimethyl-[2-[[4-(3-methylphenyl)pyrazol-1-yl]methoxy]ethyl]silane.

Molecular Properties

Compound Name1-bromo-3-methylbenzene;4-(3-methylphenyl)-1H-pyrazole;4-(3-methylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole;trimethyl-[2-[[4-(3-methylphenyl)pyrazol-1-yl]methoxy]ethyl]silane
PubChem CID158393271
Molecular FormulaC47H55BrN8OSi
Molecular Weight856.00 g/mol
Exact Mass854.35
IUPAC Name1-bromo-3-methylbenzene;4-(3-methylphenyl)-1H-pyrazole;4-(3-methylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole;trimethyl-[2-[[4-(3-methylphenyl)pyrazol-1-yl]methoxy]ethyl]silane
SMILESCc1cccc(-c2cn[nH]c2)c1.Cc1cccc(-c2cnn(COCC[Si](C)(C)C)c2)c1.Cc1cccc(-c2cnn(Cc3ccn[nH]3)c2)c1.Cc1cccc(Br)c1
InChIInChI=1S/C16H24N2OSi.C14H14N4.C10H10N2.C7H7Br/c1-14-6-5-7-15(10-14)16-11-17-18(12-16)13-19-8-9-20(2,3)4;1-11-3-2-4-12(7-11)13-8-16-18(9-13)10-14-5-6-15-17-14;1-8-3-2-4-9(5-8)10-6-11-12-7-10;1-6-3-2-4-7(8)5-6/h5-7,10-12H,8-9,13H2,1-4H3;2-9H,10H2,1H3,(H,15,17);2-7H,1H3,(H,11,12);2-5H,1H3
InChIKeyGXFQOQWTBJNYAW-UHFFFAOYSA-N
XLogP11.94
TPSA102.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.00
LogP ≤ 511.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(trifluoromethyl)benzene;1,3-dimethyl-5-[[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]pyrazole;4-[3-(trifluoromethyl)phenyl]-1H-pyrazole;trimethyl-[2-[[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl]silane
CID 157565544
4-bromo-2-(1,1-difluoroethyl)-1-fluorobenzene;1-(5-bromo-2-fluorophenyl)ethanone;4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole
CID 158286042
1-bromo-4-(trifluoromethyl)benzene;1-methyl-3-[[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]pyrazole;4-[4-(trifluoromethyl)phenyl]-1H-pyrazole;trimethyl-[2-[[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl]silane
CID 159430672
4-bromo-1-chloro-2-(trifluoromethyl)benzene;4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
CID 159796814
4-bromo-2-fluoro-1-methylbenzene;4-(3-fluoro-4-methylphenyl)-1H-pyrazole;2-[[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
CID 157708590
1-bromo-3-cyclopropylbenzene;4-(3-cyclopropylphenyl)-1H-pyrazole;2-[[4-(3-cyclopropylphenyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane;4-(3-cyclopropylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole
CID 157866092
1-bromo-3-methylsulfonylbenzene;4-(3-methylsulfonylphenyl)-1H-pyrazole;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole;trimethyl-[2-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methoxy]ethyl]silane
CID 158149611
4-bromo-1-chloro-2-fluorobenzene;4-(4-chloro-3-fluorophenyl)-1H-pyrazole;2-[[4-(4-chloro-3-fluorophenyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-(4-chloro-3-fluorophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole
CID 158188393
4-(3-bromophenyl)-1H-pyrazole;5-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
CID 158319119
4-bromo-2-(difluoromethyl)-1-fluorobenzene;5-bromo-2-fluorobenzaldehyde;4-[3-(difluoromethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-1-methylpyrazole
CID 158383652
1-bromo-2,4-dichlorobenzene;4-(2,4-dichlorophenyl)-1H-pyrazole;2-[[4-(2,4-dichlorophenyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-(2,4-dichlorophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
CID 158999945
4-bromo-1-fluoro-2-methylbenzene;4-(4-fluoro-3-methylphenyl)-1H-pyrazole;2-[[4-(4-fluoro-3-methylphenyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-(4-fluoro-3-methylphenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
CID 159725410

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbenzene;4-(3-methylphenyl)-1H-pyrazole;4-(3-methylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole;trimethyl-[2-[[4-(3-methylphenyl)pyrazol-1-yl]methoxy]ethyl]silane?
The IUPAC name of 1-bromo-3-methylbenzene;4-(3-methylphenyl)-1H-pyrazole;4-(3-methylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole;trimethyl-[2-[[4-(3-methylphenyl)pyrazol-1-yl]methoxy]ethyl]silane (CID 158393271) is 1-bromo-3-methylbenzene;4-(3-methylphenyl)-1H-pyrazole;4-(3-methylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole;trimethyl-[2-[[4-(3-methylphenyl)pyrazol-1-yl]methoxy]ethyl]silane.
What is the SMILES notation for 1-bromo-3-methylbenzene;4-(3-methylphenyl)-1H-pyrazole;4-(3-methylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole;trimethyl-[2-[[4-(3-methylphenyl)pyrazol-1-yl]methoxy]ethyl]silane?
The canonical SMILES for 1-bromo-3-methylbenzene;4-(3-methylphenyl)-1H-pyrazole;4-(3-methylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole;trimethyl-[2-[[4-(3-methylphenyl)pyrazol-1-yl]methoxy]ethyl]silane is Cc1cccc(-c2cn[nH]c2)c1.Cc1cccc(-c2cnn(COCC[Si](C)(C)C)c2)c1.Cc1cccc(-c2cnn(Cc3ccn[nH]3)c2)c1.Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-methylbenzene;4-(3-methylphenyl)-1H-pyrazole;4-(3-methylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole;trimethyl-[2-[[4-(3-methylphenyl)pyrazol-1-yl]methoxy]ethyl]silane?
The InChIKey is GXFQOQWTBJNYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OSi.C14H14N4.C10H10N2.C7H7Br/c1-14-6-5-7-15(10-14)16-11-17-18(12-16)13-19-8-9-20(2,3)4;1-11-3-2-4-12(7-11)13-8-16-18(9-13)10-14-5-6-15-17-14;1-8-3-2-4-9(5-8)10-6-11-12-7-10;1-6-3-2-4-7(8)5-6/h5-7,10-12H,8-9,13H2,1-4H3;2-9H,10H2,1H3,(H,15,17);2-7H,1H3,(H,11,12);2-5H,1H3.
What are the key properties of 1-bromo-3-methylbenzene;4-(3-methylphenyl)-1H-pyrazole;4-(3-methylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole;trimethyl-[2-[[4-(3-methylphenyl)pyrazol-1-yl]methoxy]ethyl]silane?
1-bromo-3-methylbenzene;4-(3-methylphenyl)-1H-pyrazole;4-(3-methylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole;trimethyl-[2-[[4-(3-methylphenyl)pyrazol-1-yl]methoxy]ethyl]silane has a molecular weight of 856.00 g/mol, XLogP of 11.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylbenzene;4-(3-methylphenyl)-1H-pyrazole;4-(3-methylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole;trimethyl-[2-[[4-(3-methylphenyl)pyrazol-1-yl]methoxy]ethyl]silane is sourced from PubChem (CID 158393271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).