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

C47H55BrN8O9S4Si — CID 158149611

IUPAC1-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
SMILESCS(=O)(=O)c1cccc(-c2cn[nH]c2)c1.CS(=O)(=O)c1cccc(-c2cnn(Cc3ccn[nH]3)c2)c1.CS(=O)(=O)c1cccc(Br)c1.C[Si](C)(C)CCOCn1cc(-c2cccc(S(C)(=O)=O)c2)cn1
InChIInChI=1S/C16H24N2O3SSi.C14H14N4O2S.C10H10N2O2S.C7H7BrO2S/c1-22(19,20)16-7-5-6-14(10-16)15-11-17-18(12-15)13-21-8-9-23(2,3)4;1-21(19,20)14-4-2-3-11(7-14)12-8-16-18(9-12)10-13-5-6-15-17-13;1-15(13,14)10-4-2-3-8(5-10)9-6-11-12-7-9;1-11(9,10)7-4-2-3-6(8)5-7/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
InChIKeyFUYBTWXYPXGADR-UHFFFAOYSA-N
MW1112.26 g/mol
LogP8.32
Rot. Bonds14

About 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

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 (PubChem CID 158149611) has the molecular formula C47H55BrN8O9S4Si and a molecular weight of 1112.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID158149611
Molecular FormulaC47H55BrN8O9S4Si
Molecular Weight1112.26 g/mol
Exact Mass1110.19
IUPAC Name1-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
SMILESCS(=O)(=O)c1cccc(-c2cn[nH]c2)c1.CS(=O)(=O)c1cccc(-c2cnn(Cc3ccn[nH]3)c2)c1.CS(=O)(=O)c1cccc(Br)c1.C[Si](C)(C)CCOCn1cc(-c2cccc(S(C)(=O)=O)c2)cn1
InChIInChI=1S/C16H24N2O3SSi.C14H14N4O2S.C10H10N2O2S.C7H7BrO2S/c1-22(19,20)16-7-5-6-14(10-16)15-11-17-18(12-15)13-21-8-9-23(2,3)4;1-21(19,20)14-4-2-3-11(7-14)12-8-16-18(9-12)10-13-5-6-15-17-13;1-15(13,14)10-4-2-3-8(5-10)9-6-11-12-7-9;1-11(9,10)7-4-2-3-6(8)5-7/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
InChIKeyFUYBTWXYPXGADR-UHFFFAOYSA-N
XLogP8.32
TPSA238.79 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.26
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)c1cccc(-c2cn[nH]c2)c1.CS(=O)(=O)c1cccc(-c2cnn(Cc3ccn[nH]3)c2)c1.CS(=O)(=O)c1cccc(Br)c1.C[Si](C)(C)CCOCn1cc(-c2cccc(S(C)(=O)=O)c2)cn1.
What is the InChIKey of 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?
The InChIKey is FUYBTWXYPXGADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3SSi.C14H14N4O2S.C10H10N2O2S.C7H7BrO2S/c1-22(19,20)16-7-5-6-14(10-16)15-11-17-18(12-15)13-21-8-9-23(2,3)4;1-21(19,20)14-4-2-3-11(7-14)12-8-16-18(9-12)10-13-5-6-15-17-13;1-15(13,14)10-4-2-3-8(5-10)9-6-11-12-7-9;1-11(9,10)7-4-2-3-6(8)5-7/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-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?
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 has a molecular weight of 1112.26 g/mol, XLogP of 8.32, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158149611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).