tert-butyl-[4-(4-iodo-3-methoxypyrazol-1-yl)cyclohexyl]oxy-dimethylsilane

C16H29IN2O2Si — CID 67004680

IUPACtert-butyl-[4-(4-iodo-3-methoxypyrazol-1-yl)cyclohexyl]oxy-dimethylsilane
SMILESCOc1nn(C2CCC(O[Si](C)(C)C(C)(C)C)CC2)cc1I
InChIInChI=1S/C16H29IN2O2Si/c1-16(2,3)22(5,6)21-13-9-7-12(8-10-13)19-11-14(17)15(18-19)20-4/h11-13H,7-10H2,1-6H3
InChIKeyNQZMOYJITMPOSR-UHFFFAOYSA-N
MW436.41 g/mol
LogP5.00
Rot. Bonds4

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

tert-butyl-[4-(4-iodo-3-methoxypyrazol-1-yl)cyclohexyl]oxy-dimethylsilane (PubChem CID 67004680) has the molecular formula C16H29IN2O2Si and a molecular weight of 436.41 g/mol. Its IUPAC name is tert-butyl-[4-(4-iodo-3-methoxypyrazol-1-yl)cyclohexyl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[4-(4-iodo-3-methoxypyrazol-1-yl)cyclohexyl]oxy-dimethylsilane
PubChem CID67004680
Molecular FormulaC16H29IN2O2Si
Molecular Weight436.41 g/mol
Exact Mass436.10
IUPAC Nametert-butyl-[4-(4-iodo-3-methoxypyrazol-1-yl)cyclohexyl]oxy-dimethylsilane
SMILESCOc1nn(C2CCC(O[Si](C)(C)C(C)(C)C)CC2)cc1I
InChIInChI=1S/C16H29IN2O2Si/c1-16(2,3)22(5,6)21-13-9-7-12(8-10-13)19-11-14(17)15(18-19)20-4/h11-13H,7-10H2,1-6H3
InChIKeyNQZMOYJITMPOSR-UHFFFAOYSA-N
XLogP5.00
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxypyrazol-1-yl)cyclohexyl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[4-(4-iodo-3-methoxypyrazol-1-yl)cyclohexyl]oxy-dimethylsilane (CID 67004680) is tert-butyl-[4-(4-iodo-3-methoxypyrazol-1-yl)cyclohexyl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[4-(4-iodo-3-methoxypyrazol-1-yl)cyclohexyl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[4-(4-iodo-3-methoxypyrazol-1-yl)cyclohexyl]oxy-dimethylsilane is COc1nn(C2CCC(O[Si](C)(C)C(C)(C)C)CC2)cc1I.
What is the InChIKey of tert-butyl-[4-(4-iodo-3-methoxypyrazol-1-yl)cyclohexyl]oxy-dimethylsilane?
The InChIKey is NQZMOYJITMPOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29IN2O2Si/c1-16(2,3)22(5,6)21-13-9-7-12(8-10-13)19-11-14(17)15(18-19)20-4/h11-13H,7-10H2,1-6H3.
What are the key properties of tert-butyl-[4-(4-iodo-3-methoxypyrazol-1-yl)cyclohexyl]oxy-dimethylsilane?
tert-butyl-[4-(4-iodo-3-methoxypyrazol-1-yl)cyclohexyl]oxy-dimethylsilane has a molecular weight of 436.41 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-(4-iodo-3-methoxypyrazol-1-yl)cyclohexyl]oxy-dimethylsilane is sourced from PubChem (CID 67004680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).