tert-butyl-dimethyl-[2-[5-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-1-yl]ethoxy]silane;5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methylpyrazol-3-yl]-2-methylaniline

C38H60N6O4Si2 — CID 67459027

IUPACtert-butyl-dimethyl-[2-[5-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-1-yl]ethoxy]silane;5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methylpyrazol-3-yl]-2-methylaniline
SMILESCc1ccc(-c2cc(C)n(CCO[Si](C)(C)C(C)(C)C)n2)cc1N.Cc1ccc(-c2cc(C)n(CCO[Si](C)(C)C(C)(C)C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H29N3O3Si.C19H31N3OSi/c1-14-8-9-16(13-18(14)22(23)24)17-12-15(2)21(20-17)10-11-25-26(6,7)19(3,4)5;1-14-8-9-16(13-17(14)20)18-12-15(2)22(21-18)10-11-23-24(6,7)19(3,4)5/h8-9,12-13H,10-11H2,1-7H3;8-9,12-13H,10-11,20H2,1-7H3
InChIKeyZGSXYAKYJUWTJA-UHFFFAOYSA-N
MW721.11 g/mol
LogP9.87
Rot. Bonds11

About tert-butyl-dimethyl-[2-[5-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-1-yl]ethoxy]silane;5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methylpyrazol-3-yl]-2-methylaniline

tert-butyl-dimethyl-[2-[5-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-1-yl]ethoxy]silane;5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methylpyrazol-3-yl]-2-methylaniline (PubChem CID 67459027) has the molecular formula C38H60N6O4Si2 and a molecular weight of 721.11 g/mol. Its IUPAC name is tert-butyl-dimethyl-[2-[5-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-1-yl]ethoxy]silane;5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methylpyrazol-3-yl]-2-methylaniline.

Molecular Properties

Compound Nametert-butyl-dimethyl-[2-[5-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-1-yl]ethoxy]silane;5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methylpyrazol-3-yl]-2-methylaniline
PubChem CID67459027
Molecular FormulaC38H60N6O4Si2
Molecular Weight721.11 g/mol
Exact Mass720.42
IUPAC Nametert-butyl-dimethyl-[2-[5-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-1-yl]ethoxy]silane;5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methylpyrazol-3-yl]-2-methylaniline
SMILESCc1ccc(-c2cc(C)n(CCO[Si](C)(C)C(C)(C)C)n2)cc1N.Cc1ccc(-c2cc(C)n(CCO[Si](C)(C)C(C)(C)C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H29N3O3Si.C19H31N3OSi/c1-14-8-9-16(13-18(14)22(23)24)17-12-15(2)21(20-17)10-11-25-26(6,7)19(3,4)5;1-14-8-9-16(13-17(14)20)18-12-15(2)22(21-18)10-11-23-24(6,7)19(3,4)5/h8-9,12-13H,10-11H2,1-7H3;8-9,12-13H,10-11,20H2,1-7H3
InChIKeyZGSXYAKYJUWTJA-UHFFFAOYSA-N
XLogP9.87
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.11
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[2-[5-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-1-yl]ethoxy]silane;5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methylpyrazol-3-yl]-2-methylaniline?
The IUPAC name of tert-butyl-dimethyl-[2-[5-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-1-yl]ethoxy]silane;5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methylpyrazol-3-yl]-2-methylaniline (CID 67459027) is tert-butyl-dimethyl-[2-[5-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-1-yl]ethoxy]silane;5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methylpyrazol-3-yl]-2-methylaniline.
What is the SMILES notation for tert-butyl-dimethyl-[2-[5-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-1-yl]ethoxy]silane;5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methylpyrazol-3-yl]-2-methylaniline?
The canonical SMILES for tert-butyl-dimethyl-[2-[5-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-1-yl]ethoxy]silane;5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methylpyrazol-3-yl]-2-methylaniline is Cc1ccc(-c2cc(C)n(CCO[Si](C)(C)C(C)(C)C)n2)cc1N.Cc1ccc(-c2cc(C)n(CCO[Si](C)(C)C(C)(C)C)n2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl-dimethyl-[2-[5-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-1-yl]ethoxy]silane;5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methylpyrazol-3-yl]-2-methylaniline?
The InChIKey is ZGSXYAKYJUWTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3Si.C19H31N3OSi/c1-14-8-9-16(13-18(14)22(23)24)17-12-15(2)21(20-17)10-11-25-26(6,7)19(3,4)5;1-14-8-9-16(13-17(14)20)18-12-15(2)22(21-18)10-11-23-24(6,7)19(3,4)5/h8-9,12-13H,10-11H2,1-7H3;8-9,12-13H,10-11,20H2,1-7H3.
What are the key properties of tert-butyl-dimethyl-[2-[5-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-1-yl]ethoxy]silane;5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methylpyrazol-3-yl]-2-methylaniline?
tert-butyl-dimethyl-[2-[5-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-1-yl]ethoxy]silane;5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methylpyrazol-3-yl]-2-methylaniline has a molecular weight of 721.11 g/mol, XLogP of 9.87, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[2-[5-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-1-yl]ethoxy]silane;5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methylpyrazol-3-yl]-2-methylaniline is sourced from PubChem (CID 67459027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).