tert-butyl-[4-(4-iodo-3,5-dimethylpyrazol-1-yl)cyclohexyl]oxy-dimethylsilane

C17H31IN2OSi — CID 67004790

IUPACtert-butyl-[4-(4-iodo-3,5-dimethylpyrazol-1-yl)cyclohexyl]oxy-dimethylsilane
SMILESCc1nn(C2CCC(O[Si](C)(C)C(C)(C)C)CC2)c(C)c1I
InChIInChI=1S/C17H31IN2OSi/c1-12-16(18)13(2)20(19-12)14-8-10-15(11-9-14)21-22(6,7)17(3,4)5/h14-15H,8-11H2,1-7H3
InChIKeyLFUPTRQXVHQDAK-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.61
Rot. Bonds3

About tert-butyl-[4-(4-iodo-3,5-dimethylpyrazol-1-yl)cyclohexyl]oxy-dimethylsilane

tert-butyl-[4-(4-iodo-3,5-dimethylpyrazol-1-yl)cyclohexyl]oxy-dimethylsilane (PubChem CID 67004790) has the molecular formula C17H31IN2OSi and a molecular weight of 434.44 g/mol. Its IUPAC name is tert-butyl-[4-(4-iodo-3,5-dimethylpyrazol-1-yl)cyclohexyl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[4-(4-iodo-3,5-dimethylpyrazol-1-yl)cyclohexyl]oxy-dimethylsilane
PubChem CID67004790
Molecular FormulaC17H31IN2OSi
Molecular Weight434.44 g/mol
Exact Mass434.13
IUPAC Nametert-butyl-[4-(4-iodo-3,5-dimethylpyrazol-1-yl)cyclohexyl]oxy-dimethylsilane
SMILESCc1nn(C2CCC(O[Si](C)(C)C(C)(C)C)CC2)c(C)c1I
InChIInChI=1S/C17H31IN2OSi/c1-12-16(18)13(2)20(19-12)14-8-10-15(11-9-14)21-22(6,7)17(3,4)5/h14-15H,8-11H2,1-7H3
InChIKeyLFUPTRQXVHQDAK-UHFFFAOYSA-N
XLogP5.61
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-(4-iodo-3,5-dimethylpyrazol-1-yl)cyclohexyl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[4-(4-iodo-3,5-dimethylpyrazol-1-yl)cyclohexyl]oxy-dimethylsilane (CID 67004790) is tert-butyl-[4-(4-iodo-3,5-dimethylpyrazol-1-yl)cyclohexyl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[4-(4-iodo-3,5-dimethylpyrazol-1-yl)cyclohexyl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[4-(4-iodo-3,5-dimethylpyrazol-1-yl)cyclohexyl]oxy-dimethylsilane is Cc1nn(C2CCC(O[Si](C)(C)C(C)(C)C)CC2)c(C)c1I.
What is the InChIKey of tert-butyl-[4-(4-iodo-3,5-dimethylpyrazol-1-yl)cyclohexyl]oxy-dimethylsilane?
The InChIKey is LFUPTRQXVHQDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31IN2OSi/c1-12-16(18)13(2)20(19-12)14-8-10-15(11-9-14)21-22(6,7)17(3,4)5/h14-15H,8-11H2,1-7H3.
What are the key properties of tert-butyl-[4-(4-iodo-3,5-dimethylpyrazol-1-yl)cyclohexyl]oxy-dimethylsilane?
tert-butyl-[4-(4-iodo-3,5-dimethylpyrazol-1-yl)cyclohexyl]oxy-dimethylsilane has a molecular weight of 434.44 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-(4-iodo-3,5-dimethylpyrazol-1-yl)cyclohexyl]oxy-dimethylsilane is sourced from PubChem (CID 67004790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).