2-[2-oxo-4-propan-2-yl-3-[3-[4-[3-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-1-yl]ethyl benzenesulfonate

C34H42N8O5SSi — CID 123539029

IUPAC2-[2-oxo-4-propan-2-yl-3-[3-[4-[3-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-1-yl]ethyl benzenesulfonate
SMILESCC(C)C1CN(CCOS(=O)(=O)c2ccccc2)C(=O)N1c1ccn2ncc(-c3ccc(C4(COCC[Si](C)(C)C)N=CN=N4)cc3)c2n1
InChIInChI=1S/C34H42N8O5SSi/c1-25(2)30-22-40(17-18-47-48(44,45)28-9-7-6-8-10-28)33(43)42(30)31-15-16-41-32(38-31)29(21-37-41)26-11-13-27(14-12-26)34(35-24-36-39-34)23-46-19-20-49(3,4)5/h6-16,21,24-25,30H,17-20,22-23H2,1-5H3
InChIKeyWWCJIRAQXUYZGZ-UHFFFAOYSA-N
MW702.91 g/mol
LogP6.07
Rot. Bonds14

About 2-[2-oxo-4-propan-2-yl-3-[3-[4-[3-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-1-yl]ethyl benzenesulfonate

2-[2-oxo-4-propan-2-yl-3-[3-[4-[3-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-1-yl]ethyl benzenesulfonate (PubChem CID 123539029) has the molecular formula C34H42N8O5SSi and a molecular weight of 702.91 g/mol. Its IUPAC name is 2-[2-oxo-4-propan-2-yl-3-[3-[4-[3-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-1-yl]ethyl benzenesulfonate.

Molecular Properties

Compound Name2-[2-oxo-4-propan-2-yl-3-[3-[4-[3-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-1-yl]ethyl benzenesulfonate
PubChem CID123539029
Molecular FormulaC34H42N8O5SSi
Molecular Weight702.91 g/mol
Exact Mass702.28
IUPAC Name2-[2-oxo-4-propan-2-yl-3-[3-[4-[3-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-1-yl]ethyl benzenesulfonate
SMILESCC(C)C1CN(CCOS(=O)(=O)c2ccccc2)C(=O)N1c1ccn2ncc(-c3ccc(C4(COCC[Si](C)(C)C)N=CN=N4)cc3)c2n1
InChIInChI=1S/C34H42N8O5SSi/c1-25(2)30-22-40(17-18-47-48(44,45)28-9-7-6-8-10-28)33(43)42(30)31-15-16-41-32(38-31)29(21-37-41)26-11-13-27(14-12-26)34(35-24-36-39-34)23-46-19-20-49(3,4)5/h6-16,21,24-25,30H,17-20,22-23H2,1-5H3
InChIKeyWWCJIRAQXUYZGZ-UHFFFAOYSA-N
XLogP6.07
TPSA143.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.91
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-4-propan-2-yl-3-[3-[4-[3-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-1-yl]ethyl benzenesulfonate?
The IUPAC name of 2-[2-oxo-4-propan-2-yl-3-[3-[4-[3-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-1-yl]ethyl benzenesulfonate (CID 123539029) is 2-[2-oxo-4-propan-2-yl-3-[3-[4-[3-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-1-yl]ethyl benzenesulfonate.
What is the SMILES notation for 2-[2-oxo-4-propan-2-yl-3-[3-[4-[3-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-1-yl]ethyl benzenesulfonate?
The canonical SMILES for 2-[2-oxo-4-propan-2-yl-3-[3-[4-[3-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-1-yl]ethyl benzenesulfonate is CC(C)C1CN(CCOS(=O)(=O)c2ccccc2)C(=O)N1c1ccn2ncc(-c3ccc(C4(COCC[Si](C)(C)C)N=CN=N4)cc3)c2n1.
What is the InChIKey of 2-[2-oxo-4-propan-2-yl-3-[3-[4-[3-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-1-yl]ethyl benzenesulfonate?
The InChIKey is WWCJIRAQXUYZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O5SSi/c1-25(2)30-22-40(17-18-47-48(44,45)28-9-7-6-8-10-28)33(43)42(30)31-15-16-41-32(38-31)29(21-37-41)26-11-13-27(14-12-26)34(35-24-36-39-34)23-46-19-20-49(3,4)5/h6-16,21,24-25,30H,17-20,22-23H2,1-5H3.
What are the key properties of 2-[2-oxo-4-propan-2-yl-3-[3-[4-[3-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-1-yl]ethyl benzenesulfonate?
2-[2-oxo-4-propan-2-yl-3-[3-[4-[3-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-1-yl]ethyl benzenesulfonate has a molecular weight of 702.91 g/mol, XLogP of 6.07, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-4-propan-2-yl-3-[3-[4-[3-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-1-yl]ethyl benzenesulfonate is sourced from PubChem (CID 123539029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).