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

C22H28ClFN4O2Si — CID 164718606

IUPAC[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2CO[Si](C)(C)C(C)(C)C)cn1
InChIInChI=1S/C22H28ClFN4O2Si/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/h8-13H,7,14H2,1-6H3
InChIKeyNEBACEDRWNTZGP-UHFFFAOYSA-N
MW463.03 g/mol
LogP5.63
Rot. Bonds7

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

[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone (PubChem CID 164718606) has the molecular formula C22H28ClFN4O2Si and a molecular weight of 463.03 g/mol. Its IUPAC name is [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
PubChem CID164718606
Molecular FormulaC22H28ClFN4O2Si
Molecular Weight463.03 g/mol
Exact Mass462.17
IUPAC Name[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2CO[Si](C)(C)C(C)(C)C)cn1
InChIInChI=1S/C22H28ClFN4O2Si/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/h8-13H,7,14H2,1-6H3
InChIKeyNEBACEDRWNTZGP-UHFFFAOYSA-N
XLogP5.63
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.03
LogP ≤ 55.63
H-Bond Donors ≤ 50
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)methanone?
The IUPAC name of [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone (CID 164718606) is [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone.
What is the SMILES notation for [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone?
The canonical SMILES for [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone 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)methanone?
The InChIKey is NEBACEDRWNTZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN4O2Si/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/h8-13H,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)methanone?
[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone has a molecular weight of 463.03 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 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)methanone is sourced from PubChem (CID 164718606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).