[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone

C23H29ClFN5O2Si — CID 164718519

About [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone

[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone (PubChem CID 164718519) has the molecular formula C23H29ClFN5O2Si and a molecular weight of 490.06 g/mol. Its IUPAC name is [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone.

Molecular Properties

• Compound Name: [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone
• PubChem CID: 164718519
• Molecular Formula: C23H29ClFN5O2Si
• Molecular Weight: 490.06 g/mol
• Exact Mass: 489.18
• IUPAC Name: [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone
• SMILES: CC(C)(C)[Si](C)(C)OCc1cc(F)ccc1-n1nc(Cl)cc1C(=O)c1cn(CC2CC2)nn1
• InChI: InChI=1S/C23H29ClFN5O2Si/c1-23(2,3)33(4,5)32-14-16-10-17(25)8-9-19(16)30-20(11-21(24)27-30)22(31)18-13-29(28-26-18)12-15-6-7-15/h8-11,13,15H,6-7,12,14H2,1-5H3
• InChIKey: SQSLJPUMNDRZRB-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 74.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.06
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone?

The IUPAC name of [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone (CID 164718519) is [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone.

What is the SMILES notation for [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone?

The canonical SMILES for [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone is CC(C)(C)[Si](C)(C)OCc1cc(F)ccc1-n1nc(Cl)cc1C(=O)c1cn(CC2CC2)nn1.

What is the InChIKey of [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone?

The InChIKey is SQSLJPUMNDRZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN5O2Si/c1-23(2,3)33(4,5)32-14-16-10-17(25)8-9-19(16)30-20(11-21(24)27-30)22(31)18-13-29(28-26-18)12-15-6-7-15/h8-11,13,15H,6-7,12,14H2,1-5H3.

What are the key properties of [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone?

[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone has a molecular weight of 490.06 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone is sourced from PubChem (CID 164718519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).