[(2S)-1-[5-(bromomethyl)-4-iodo-3-propan-2-yloxypyrazol-1-yl]propan-2-yl]oxy-tert-butyl-dimethylsilane

C16H30BrIN2O2Si — CID 170617696

IUPAC[(2S)-1-[5-(bromomethyl)-4-iodo-3-propan-2-yloxypyrazol-1-yl]propan-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)Oc1nn(C[C@H](C)O[Si](C)(C)C(C)(C)C)c(CBr)c1I
InChIInChI=1S/C16H30BrIN2O2Si/c1-11(2)21-15-14(18)13(9-17)20(19-15)10-12(3)22-23(7,8)16(4,5)6/h11-12H,9-10H2,1-8H3/t12-/m0/s1
InChIKeyDNFCUQVALIETMK-LBPRGKRZSA-N
MW517.32 g/mol
LogP5.58
Rot. Bonds7

About [(2S)-1-[5-(bromomethyl)-4-iodo-3-propan-2-yloxypyrazol-1-yl]propan-2-yl]oxy-tert-butyl-dimethylsilane

[(2S)-1-[5-(bromomethyl)-4-iodo-3-propan-2-yloxypyrazol-1-yl]propan-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 170617696) has the molecular formula C16H30BrIN2O2Si and a molecular weight of 517.32 g/mol. Its IUPAC name is [(2S)-1-[5-(bromomethyl)-4-iodo-3-propan-2-yloxypyrazol-1-yl]propan-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S)-1-[5-(bromomethyl)-4-iodo-3-propan-2-yloxypyrazol-1-yl]propan-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID170617696
Molecular FormulaC16H30BrIN2O2Si
Molecular Weight517.32 g/mol
Exact Mass516.03
IUPAC Name[(2S)-1-[5-(bromomethyl)-4-iodo-3-propan-2-yloxypyrazol-1-yl]propan-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)Oc1nn(C[C@H](C)O[Si](C)(C)C(C)(C)C)c(CBr)c1I
InChIInChI=1S/C16H30BrIN2O2Si/c1-11(2)21-15-14(18)13(9-17)20(19-15)10-12(3)22-23(7,8)16(4,5)6/h11-12H,9-10H2,1-8H3/t12-/m0/s1
InChIKeyDNFCUQVALIETMK-LBPRGKRZSA-N
XLogP5.58
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.32
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 [(2S)-1-[5-(bromomethyl)-4-iodo-3-propan-2-yloxypyrazol-1-yl]propan-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2S)-1-[5-(bromomethyl)-4-iodo-3-propan-2-yloxypyrazol-1-yl]propan-2-yl]oxy-tert-butyl-dimethylsilane (CID 170617696) is [(2S)-1-[5-(bromomethyl)-4-iodo-3-propan-2-yloxypyrazol-1-yl]propan-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S)-1-[5-(bromomethyl)-4-iodo-3-propan-2-yloxypyrazol-1-yl]propan-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S)-1-[5-(bromomethyl)-4-iodo-3-propan-2-yloxypyrazol-1-yl]propan-2-yl]oxy-tert-butyl-dimethylsilane is CC(C)Oc1nn(C[C@H](C)O[Si](C)(C)C(C)(C)C)c(CBr)c1I.
What is the InChIKey of [(2S)-1-[5-(bromomethyl)-4-iodo-3-propan-2-yloxypyrazol-1-yl]propan-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is DNFCUQVALIETMK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H30BrIN2O2Si/c1-11(2)21-15-14(18)13(9-17)20(19-15)10-12(3)22-23(7,8)16(4,5)6/h11-12H,9-10H2,1-8H3/t12-/m0/s1.
What are the key properties of [(2S)-1-[5-(bromomethyl)-4-iodo-3-propan-2-yloxypyrazol-1-yl]propan-2-yl]oxy-tert-butyl-dimethylsilane?
[(2S)-1-[5-(bromomethyl)-4-iodo-3-propan-2-yloxypyrazol-1-yl]propan-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 517.32 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[5-(bromomethyl)-4-iodo-3-propan-2-yloxypyrazol-1-yl]propan-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 170617696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).