1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-isocyanoethanone;5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;ethanol

C34H54N4O4Si2 — CID 162101427

IUPAC1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-isocyanoethanone;5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;ethanol
SMILESCC(C)(C)[Si](C)(C)OCc1ccc(-c2cc(N)n[nH]2)cc1.CCO.[C-]#[N+]CC(=O)c1ccc(CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C16H25N3OSi.C16H23NO2Si.C2H6O/c1-16(2,3)21(4,5)20-11-12-6-8-13(9-7-12)14-10-15(17)19-18-14;1-16(2,3)20(5,6)19-12-13-7-9-14(10-8-13)15(18)11-17-4;1-2-3/h6-10H,11H2,1-5H3,(H3,17,18,19);7-10H,11-12H2,1-3,5-6H3;3H,2H2,1H3
InChIKeyZEXYTUUFRVFNSH-UHFFFAOYSA-N
MW639.00 g/mol
LogP8.49
Rot. Bonds9

About 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-isocyanoethanone;5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;ethanol

1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-isocyanoethanone;5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;ethanol (PubChem CID 162101427) has the molecular formula C34H54N4O4Si2 and a molecular weight of 639.00 g/mol. Its IUPAC name is 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-isocyanoethanone;5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;ethanol.

Molecular Properties

Compound Name1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-isocyanoethanone;5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;ethanol
PubChem CID162101427
Molecular FormulaC34H54N4O4Si2
Molecular Weight639.00 g/mol
Exact Mass638.37
IUPAC Name1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-isocyanoethanone;5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;ethanol
SMILESCC(C)(C)[Si](C)(C)OCc1ccc(-c2cc(N)n[nH]2)cc1.CCO.[C-]#[N+]CC(=O)c1ccc(CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C16H25N3OSi.C16H23NO2Si.C2H6O/c1-16(2,3)21(4,5)20-11-12-6-8-13(9-7-12)14-10-15(17)19-18-14;1-16(2,3)20(5,6)19-12-13-7-9-14(10-8-13)15(18)11-17-4;1-2-3/h6-10H,11H2,1-5H3,(H3,17,18,19);7-10H,11-12H2,1-3,5-6H3;3H,2H2,1H3
InChIKeyZEXYTUUFRVFNSH-UHFFFAOYSA-N
XLogP8.49
TPSA114.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.00
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-isocyanoethanone;5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;ethanol?
The IUPAC name of 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-isocyanoethanone;5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;ethanol (CID 162101427) is 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-isocyanoethanone;5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;ethanol.
What is the SMILES notation for 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-isocyanoethanone;5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;ethanol?
The canonical SMILES for 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-isocyanoethanone;5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;ethanol is CC(C)(C)[Si](C)(C)OCc1ccc(-c2cc(N)n[nH]2)cc1.CCO.[C-]#[N+]CC(=O)c1ccc(CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-isocyanoethanone;5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;ethanol?
The InChIKey is ZEXYTUUFRVFNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OSi.C16H23NO2Si.C2H6O/c1-16(2,3)21(4,5)20-11-12-6-8-13(9-7-12)14-10-15(17)19-18-14;1-16(2,3)20(5,6)19-12-13-7-9-14(10-8-13)15(18)11-17-4;1-2-3/h6-10H,11H2,1-5H3,(H3,17,18,19);7-10H,11-12H2,1-3,5-6H3;3H,2H2,1H3.
What are the key properties of 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-isocyanoethanone;5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;ethanol?
1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-isocyanoethanone;5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;ethanol has a molecular weight of 639.00 g/mol, XLogP of 8.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-isocyanoethanone;5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;ethanol is sourced from PubChem (CID 162101427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).