ethyl 3-(aminomethyl)-4-(4-iodopyrazol-1-yl)-3-trimethylsilyloxybutanoate

C13H24IN3O3Si — CID 131734575

IUPACethyl 3-(aminomethyl)-4-(4-iodopyrazol-1-yl)-3-trimethylsilyloxybutanoate
SMILESCCOC(=O)CC(CN)(Cn1cc(I)cn1)O[Si](C)(C)C
InChIInChI=1S/C13H24IN3O3Si/c1-5-19-12(18)6-13(9-15,20-21(2,3)4)10-17-8-11(14)7-16-17/h7-8H,5-6,9-10,15H2,1-4H3
InChIKeyPBOJMKBLHMAIOB-UHFFFAOYSA-N
MW425.34 g/mol
LogP1.99
Rot. Bonds8

About ethyl 3-(aminomethyl)-4-(4-iodopyrazol-1-yl)-3-trimethylsilyloxybutanoate

ethyl 3-(aminomethyl)-4-(4-iodopyrazol-1-yl)-3-trimethylsilyloxybutanoate (PubChem CID 131734575) has the molecular formula C13H24IN3O3Si and a molecular weight of 425.34 g/mol. Its IUPAC name is ethyl 3-(aminomethyl)-4-(4-iodopyrazol-1-yl)-3-trimethylsilyloxybutanoate.

Molecular Properties

Compound Nameethyl 3-(aminomethyl)-4-(4-iodopyrazol-1-yl)-3-trimethylsilyloxybutanoate
PubChem CID131734575
Molecular FormulaC13H24IN3O3Si
Molecular Weight425.34 g/mol
Exact Mass425.06
IUPAC Nameethyl 3-(aminomethyl)-4-(4-iodopyrazol-1-yl)-3-trimethylsilyloxybutanoate
SMILESCCOC(=O)CC(CN)(Cn1cc(I)cn1)O[Si](C)(C)C
InChIInChI=1S/C13H24IN3O3Si/c1-5-19-12(18)6-13(9-15,20-21(2,3)4)10-17-8-11(14)7-16-17/h7-8H,5-6,9-10,15H2,1-4H3
InChIKeyPBOJMKBLHMAIOB-UHFFFAOYSA-N
XLogP1.99
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 3-(aminomethyl)-4-(4-iodopyrazol-1-yl)-3-trimethylsilyloxybutanoate?
The IUPAC name of ethyl 3-(aminomethyl)-4-(4-iodopyrazol-1-yl)-3-trimethylsilyloxybutanoate (CID 131734575) is ethyl 3-(aminomethyl)-4-(4-iodopyrazol-1-yl)-3-trimethylsilyloxybutanoate.
What is the SMILES notation for ethyl 3-(aminomethyl)-4-(4-iodopyrazol-1-yl)-3-trimethylsilyloxybutanoate?
The canonical SMILES for ethyl 3-(aminomethyl)-4-(4-iodopyrazol-1-yl)-3-trimethylsilyloxybutanoate is CCOC(=O)CC(CN)(Cn1cc(I)cn1)O[Si](C)(C)C.
What is the InChIKey of ethyl 3-(aminomethyl)-4-(4-iodopyrazol-1-yl)-3-trimethylsilyloxybutanoate?
The InChIKey is PBOJMKBLHMAIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24IN3O3Si/c1-5-19-12(18)6-13(9-15,20-21(2,3)4)10-17-8-11(14)7-16-17/h7-8H,5-6,9-10,15H2,1-4H3.
What are the key properties of ethyl 3-(aminomethyl)-4-(4-iodopyrazol-1-yl)-3-trimethylsilyloxybutanoate?
ethyl 3-(aminomethyl)-4-(4-iodopyrazol-1-yl)-3-trimethylsilyloxybutanoate has a molecular weight of 425.34 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(aminomethyl)-4-(4-iodopyrazol-1-yl)-3-trimethylsilyloxybutanoate is sourced from PubChem (CID 131734575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).