2-[[5-[5-bromo-2-(difluoromethoxy)-4-prop-1-ynylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane

C19H22BrF2N3O4Si — CID 153278770

About 2-[[5-[5-bromo-2-(difluoromethoxy)-4-prop-1-ynylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[5-[5-bromo-2-(difluoromethoxy)-4-prop-1-ynylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 153278770) has the molecular formula C19H22BrF2N3O4Si and a molecular weight of 502.39 g/mol. Its IUPAC name is 2-[[5-[5-bromo-2-(difluoromethoxy)-4-prop-1-ynylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[5-[5-bromo-2-(difluoromethoxy)-4-prop-1-ynylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 153278770
• Molecular Formula: C19H22BrF2N3O4Si
• Molecular Weight: 502.39 g/mol
• Exact Mass: 501.05
• IUPAC Name: 2-[[5-[5-bromo-2-(difluoromethoxy)-4-prop-1-ynylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: CC#Cc1cc(OC(F)F)c(-c2c([N+](=O)[O-])cnn2COCC[Si](C)(C)C)cc1Br
• InChI: InChI=1S/C19H22BrF2N3O4Si/c1-5-6-13-9-17(29-19(21)22)14(10-15(13)20)18-16(25(26)27)11-23-24(18)12-28-7-8-30(2,3)4/h9-11,19H,7-8,12H2,1-4H3
• InChIKey: KLQLASVRFKPCBZ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 79.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.39
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-bromo-2-(difluoromethoxy)-4-prop-1-ynylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[5-[5-bromo-2-(difluoromethoxy)-4-prop-1-ynylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 153278770) is 2-[[5-[5-bromo-2-(difluoromethoxy)-4-prop-1-ynylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[5-[5-bromo-2-(difluoromethoxy)-4-prop-1-ynylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[5-[5-bromo-2-(difluoromethoxy)-4-prop-1-ynylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane is CC#Cc1cc(OC(F)F)c(-c2c([N+](=O)[O-])cnn2COCC[Si](C)(C)C)cc1Br.

What is the InChIKey of 2-[[5-[5-bromo-2-(difluoromethoxy)-4-prop-1-ynylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is KLQLASVRFKPCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrF2N3O4Si/c1-5-6-13-9-17(29-19(21)22)14(10-15(13)20)18-16(25(26)27)11-23-24(18)12-28-7-8-30(2,3)4/h9-11,19H,7-8,12H2,1-4H3.

What are the key properties of 2-[[5-[5-bromo-2-(difluoromethoxy)-4-prop-1-ynylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?

2-[[5-[5-bromo-2-(difluoromethoxy)-4-prop-1-ynylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 502.39 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-bromo-2-(difluoromethoxy)-4-prop-1-ynylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 153278770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).