1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]-N-methylmethanamine

C16H32IN3O2Si — CID 170618068

IUPAC1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1c(I)c(OC(C)C)nn1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32IN3O2Si/c1-12(2)22-15-14(17)13(11-18-6)20(19-15)9-10-21-23(7,8)16(3,4)5/h12,18H,9-11H2,1-8H3
InChIKeyIEDXOLCSNRGCSX-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.02
Rot. Bonds8

About 1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]-N-methylmethanamine

1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]-N-methylmethanamine (PubChem CID 170618068) has the molecular formula C16H32IN3O2Si and a molecular weight of 453.44 g/mol. Its IUPAC name is 1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]-N-methylmethanamine
PubChem CID170618068
Molecular FormulaC16H32IN3O2Si
Molecular Weight453.44 g/mol
Exact Mass453.13
IUPAC Name1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1c(I)c(OC(C)C)nn1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32IN3O2Si/c1-12(2)22-15-14(17)13(11-18-6)20(19-15)9-10-21-23(7,8)16(3,4)5/h12,18H,9-11H2,1-8H3
InChIKeyIEDXOLCSNRGCSX-UHFFFAOYSA-N
XLogP4.02
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]-N-methylmethanamine (CID 170618068) is 1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]-N-methylmethanamine is CNCc1c(I)c(OC(C)C)nn1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]-N-methylmethanamine?
The InChIKey is IEDXOLCSNRGCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32IN3O2Si/c1-12(2)22-15-14(17)13(11-18-6)20(19-15)9-10-21-23(7,8)16(3,4)5/h12,18H,9-11H2,1-8H3.
What are the key properties of 1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]-N-methylmethanamine?
1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]-N-methylmethanamine has a molecular weight of 453.44 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-propan-2-yloxypyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 170618068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).