3-[4-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]butoxy]propane-1-sulfonic acid

C28H44N4O6SSi — CID 172858141

About 3-[4-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]butoxy]propane-1-sulfonic acid

3-[4-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]butoxy]propane-1-sulfonic acid (PubChem CID 172858141) has the molecular formula C28H44N4O6SSi and a molecular weight of 592.84 g/mol. Its IUPAC name is 3-[4-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]butoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]butoxy]propane-1-sulfonic acid
• PubChem CID: 172858141
• Molecular Formula: C28H44N4O6SSi
• Molecular Weight: 592.84 g/mol
• Exact Mass: 592.28
• IUPAC Name: 3-[4-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]butoxy]propane-1-sulfonic acid
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)c(-c1cnn(CCCCOCCCS(=O)(=O)O)c1)nn2C1CCCCO1
• InChI: InChI=1S/C28H44N4O6SSi/c1-28(2,3)40(4,5)38-23-12-13-25-24(19-23)27(30-32(25)26-11-6-8-17-37-26)22-20-29-31(21-22)14-7-9-15-36-16-10-18-39(33,34)35/h12-13,19-21,26H,6-11,14-18H2,1-5H3,(H,33,34,35)
• InChIKey: YZLAIOMGVPTKAX-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 117.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.84
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]butoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[4-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]butoxy]propane-1-sulfonic acid (CID 172858141) is 3-[4-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]butoxy]propane-1-sulfonic acid.

What is the SMILES notation for 3-[4-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]butoxy]propane-1-sulfonic acid?

The canonical SMILES for 3-[4-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]butoxy]propane-1-sulfonic acid is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)c(-c1cnn(CCCCOCCCS(=O)(=O)O)c1)nn2C1CCCCO1.

What is the InChIKey of 3-[4-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]butoxy]propane-1-sulfonic acid?

The InChIKey is YZLAIOMGVPTKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O6SSi/c1-28(2,3)40(4,5)38-23-12-13-25-24(19-23)27(30-32(25)26-11-6-8-17-37-26)22-20-29-31(21-22)14-7-9-15-36-16-10-18-39(33,34)35/h12-13,19-21,26H,6-11,14-18H2,1-5H3,(H,33,34,35).

What are the key properties of 3-[4-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]butoxy]propane-1-sulfonic acid?

3-[4-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]butoxy]propane-1-sulfonic acid has a molecular weight of 592.84 g/mol, XLogP of 6.06, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]butoxy]propane-1-sulfonic acid is sourced from PubChem (CID 172858141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).