tert-butyl-chloro-dimethylsilane;[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol

C44H61Cl3F2N8O4Si2 — CID 164956409

About tert-butyl-chloro-dimethylsilane;[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol

tert-butyl-chloro-dimethylsilane;[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol (PubChem CID 164956409) has the molecular formula C44H61Cl3F2N8O4Si2 and a molecular weight of 966.55 g/mol. Its IUPAC name is tert-butyl-chloro-dimethylsilane;[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol.

Molecular Properties

• Compound Name: tert-butyl-chloro-dimethylsilane;[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
• PubChem CID: 164956409
• Molecular Formula: C44H61Cl3F2N8O4Si2
• Molecular Weight: 966.55 g/mol
• Exact Mass: 964.34
• IUPAC Name: tert-butyl-chloro-dimethylsilane;[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
• SMILES: CC(C)(C)[Si](C)(C)Cl.CCn1cc(C(O)c2cc(Cl)nn2-c2ccc(F)cc2CO)cn1.CCn1cc(C(O)c2cc(Cl)nn2-c2ccc(F)cc2CO[Si](C)(C)C(C)(C)C)cn1
• InChI: InChI=1S/C22H30ClFN4O2Si.C16H16ClFN4O2.C6H15ClSi/c1-7-27-13-16(12-25-27)21(29)19-11-20(23)26-28(19)18-9-8-17(24)10-15(18)14-30-31(5,6)22(2,3)4;1-2-21-8-11(7-19-21)16(24)14-6-15(17)20-22(14)13-4-3-12(18)5-10(13)9-23;1-6(2,3)8(4,5)7/h8-13,21,29H,7,14H2,1-6H3;3-8,16,23-24H,2,9H2,1H3;1-5H3
• InChIKey: BFQJIMUHKWSKPM-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 141.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.55
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-chloro-dimethylsilane;[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?

The IUPAC name of tert-butyl-chloro-dimethylsilane;[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol (CID 164956409) is tert-butyl-chloro-dimethylsilane;[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol.

What is the SMILES notation for tert-butyl-chloro-dimethylsilane;[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?

The canonical SMILES for tert-butyl-chloro-dimethylsilane;[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol is CC(C)(C)[Si](C)(C)Cl.CCn1cc(C(O)c2cc(Cl)nn2-c2ccc(F)cc2CO)cn1.CCn1cc(C(O)c2cc(Cl)nn2-c2ccc(F)cc2CO[Si](C)(C)C(C)(C)C)cn1.

What is the InChIKey of tert-butyl-chloro-dimethylsilane;[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?

The InChIKey is BFQJIMUHKWSKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClFN4O2Si.C16H16ClFN4O2.C6H15ClSi/c1-7-27-13-16(12-25-27)21(29)19-11-20(23)26-28(19)18-9-8-17(24)10-15(18)14-30-31(5,6)22(2,3)4;1-2-21-8-11(7-19-21)16(24)14-6-15(17)20-22(14)13-4-3-12(18)5-10(13)9-23;1-6(2,3)8(4,5)7/h8-13,21,29H,7,14H2,1-6H3;3-8,16,23-24H,2,9H2,1H3;1-5H3.

What are the key properties of tert-butyl-chloro-dimethylsilane;[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?

tert-butyl-chloro-dimethylsilane;[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol has a molecular weight of 966.55 g/mol, XLogP of 11.17, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-chloro-dimethylsilane;[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol is sourced from PubChem (CID 164956409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).