1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone;2-ethoxyethyl(trimethyl)silane

C32H39ClN2O4Si — CID 90872761

About 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone;2-ethoxyethyl(trimethyl)silane

1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone;2-ethoxyethyl(trimethyl)silane (PubChem CID 90872761) has the molecular formula C32H39ClN2O4Si and a molecular weight of 579.21 g/mol. Its IUPAC name is 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone;2-ethoxyethyl(trimethyl)silane.

Molecular Properties

• Compound Name: 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone;2-ethoxyethyl(trimethyl)silane
• PubChem CID: 90872761
• Molecular Formula: C32H39ClN2O4Si
• Molecular Weight: 579.21 g/mol
• Exact Mass: 578.24
• IUPAC Name: 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone;2-ethoxyethyl(trimethyl)silane
• SMILES: CC(=O)c1cn[nH]c1-c1cc(Cl)c(OCc2ccccc2)cc1OCc1ccccc1.CCOCC[Si](C)(C)C
• InChI: InChI=1S/C25H21ClN2O3.C7H18OSi/c1-17(29)21-14-27-28-25(21)20-12-22(26)24(31-16-19-10-6-3-7-11-19)13-23(20)30-15-18-8-4-2-5-9-18;1-5-8-6-7-9(2,3)4/h2-14H,15-16H2,1H3,(H,27,28);5-7H2,1-4H3
• InChIKey: ARHBSWHFZOYEQQ-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 73.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.21
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone;2-ethoxyethyl(trimethyl)silane?

The IUPAC name of 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone;2-ethoxyethyl(trimethyl)silane (CID 90872761) is 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone;2-ethoxyethyl(trimethyl)silane.

What is the SMILES notation for 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone;2-ethoxyethyl(trimethyl)silane?

The canonical SMILES for 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone;2-ethoxyethyl(trimethyl)silane is CC(=O)c1cn[nH]c1-c1cc(Cl)c(OCc2ccccc2)cc1OCc1ccccc1.CCOCC[Si](C)(C)C.

What is the InChIKey of 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone;2-ethoxyethyl(trimethyl)silane?

The InChIKey is ARHBSWHFZOYEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3.C7H18OSi/c1-17(29)21-14-27-28-25(21)20-12-22(26)24(31-16-19-10-6-3-7-11-19)13-23(20)30-15-18-8-4-2-5-9-18;1-5-8-6-7-9(2,3)4/h2-14H,15-16H2,1H3,(H,27,28);5-7H2,1-4H3.

What are the key properties of 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone;2-ethoxyethyl(trimethyl)silane?

1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone;2-ethoxyethyl(trimethyl)silane has a molecular weight of 579.21 g/mol, XLogP of 8.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-1H-pyrazol-4-yl]ethanone;2-ethoxyethyl(trimethyl)silane is sourced from PubChem (CID 90872761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).