4-[1-benzylsulfonyl-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol

C28H34N4O4SSi — CID 123340268

IUPAC4-[1-benzylsulfonyl-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cc2c(-c3cnn(COCC[Si](C)(C)C)c3)cn(S(=O)(=O)Cc3ccccc3)c2cn1
InChIInChI=1S/C28H34N4O4SSi/c1-28(2,33)12-11-24-15-25-26(23-16-30-31(18-23)21-36-13-14-38(3,4)5)19-32(27(25)17-29-24)37(34,35)20-22-9-7-6-8-10-22/h6-10,15-19,33H,13-14,20-21H2,1-5H3
InChIKeyJULTZOXXIZOQRN-UHFFFAOYSA-N
MW550.76 g/mol
LogP4.71
Rot. Bonds9

About 4-[1-benzylsulfonyl-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol

4-[1-benzylsulfonyl-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol (PubChem CID 123340268) has the molecular formula C28H34N4O4SSi and a molecular weight of 550.76 g/mol. Its IUPAC name is 4-[1-benzylsulfonyl-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[1-benzylsulfonyl-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
PubChem CID123340268
Molecular FormulaC28H34N4O4SSi
Molecular Weight550.76 g/mol
Exact Mass550.21
IUPAC Name4-[1-benzylsulfonyl-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cc2c(-c3cnn(COCC[Si](C)(C)C)c3)cn(S(=O)(=O)Cc3ccccc3)c2cn1
InChIInChI=1S/C28H34N4O4SSi/c1-28(2,33)12-11-24-15-25-26(23-16-30-31(18-23)21-36-13-14-38(3,4)5)19-32(27(25)17-29-24)37(34,35)20-22-9-7-6-8-10-22/h6-10,15-19,33H,13-14,20-21H2,1-5H3
InChIKeyJULTZOXXIZOQRN-UHFFFAOYSA-N
XLogP4.71
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.76
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-benzylsulfonyl-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[1-benzylsulfonyl-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol (CID 123340268) is 4-[1-benzylsulfonyl-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[1-benzylsulfonyl-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[1-benzylsulfonyl-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1cc2c(-c3cnn(COCC[Si](C)(C)C)c3)cn(S(=O)(=O)Cc3ccccc3)c2cn1.
What is the InChIKey of 4-[1-benzylsulfonyl-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is JULTZOXXIZOQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4SSi/c1-28(2,33)12-11-24-15-25-26(23-16-30-31(18-23)21-36-13-14-38(3,4)5)19-32(27(25)17-29-24)37(34,35)20-22-9-7-6-8-10-22/h6-10,15-19,33H,13-14,20-21H2,1-5H3.
What are the key properties of 4-[1-benzylsulfonyl-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?
4-[1-benzylsulfonyl-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 550.76 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzylsulfonyl-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 123340268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).