[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol

C22H30ClFN4O2Si — CID 164719310

IUPAC[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cc(Cl)nn2-c2ccc(F)cc2CO[Si](C)(C)C(C)(C)C)cn1
InChIInChI=1S/C22H30ClFN4O2Si/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/h8-13,21,29H,7,14H2,1-6H3
InChIKeyZXKZPLWXDYJAGA-UHFFFAOYSA-N
MW465.05 g/mol
LogP5.48
Rot. Bonds7

About [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol

[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol (PubChem CID 164719310) has the molecular formula C22H30ClFN4O2Si and a molecular weight of 465.05 g/mol. Its IUPAC name is [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
PubChem CID164719310
Molecular FormulaC22H30ClFN4O2Si
Molecular Weight465.05 g/mol
Exact Mass464.18
IUPAC Name[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cc(Cl)nn2-c2ccc(F)cc2CO[Si](C)(C)C(C)(C)C)cn1
InChIInChI=1S/C22H30ClFN4O2Si/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/h8-13,21,29H,7,14H2,1-6H3
InChIKeyZXKZPLWXDYJAGA-UHFFFAOYSA-N
XLogP5.48
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.05
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?
The IUPAC name of [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol (CID 164719310) is [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol.
What is the SMILES notation for [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?
The canonical SMILES for [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol is CCn1cc(C(O)c2cc(Cl)nn2-c2ccc(F)cc2CO[Si](C)(C)C(C)(C)C)cn1.
What is the InChIKey of [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?
The InChIKey is ZXKZPLWXDYJAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClFN4O2Si/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/h8-13,21,29H,7,14H2,1-6H3.
What are the key properties of [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol?
[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol has a molecular weight of 465.05 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-ethylpyrazol-4-yl)methanol is sourced from PubChem (CID 164719310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).