2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one

C27H38N4O2Si — CID 170617544

About 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one

2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one (PubChem CID 170617544) has the molecular formula C27H38N4O2Si and a molecular weight of 478.71 g/mol. Its IUPAC name is 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one
• PubChem CID: 170617544
• Molecular Formula: C27H38N4O2Si
• Molecular Weight: 478.71 g/mol
• Exact Mass: 478.28
• IUPAC Name: 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one
• SMILES: CC(C)[Si](C#Cc1nn(C2CCCCO2)c2ccc(-c3c[nH]n(C)c3=O)cc12)(C(C)C)C(C)C
• InChI: InChI=1S/C27H38N4O2Si/c1-18(2)34(19(3)4,20(5)6)15-13-24-22-16-21(23-17-28-30(7)27(23)32)11-12-25(22)31(29-24)26-10-8-9-14-33-26/h11-12,16-20,26,28H,8-10,14H2,1-7H3
• InChIKey: OFHXOXPMMVBDIP-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 64.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.71
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one?

The IUPAC name of 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one (CID 170617544) is 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one.

What is the SMILES notation for 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one?

The canonical SMILES for 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one is CC(C)[Si](C#Cc1nn(C2CCCCO2)c2ccc(-c3c[nH]n(C)c3=O)cc12)(C(C)C)C(C)C.

What is the InChIKey of 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one?

The InChIKey is OFHXOXPMMVBDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2Si/c1-18(2)34(19(3)4,20(5)6)15-13-24-22-16-21(23-17-28-30(7)27(23)32)11-12-25(22)31(29-24)26-10-8-9-14-33-26/h11-12,16-20,26,28H,8-10,14H2,1-7H3.

What are the key properties of 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one?

2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one has a molecular weight of 478.71 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 170617544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).