(2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-methylamino]butan-2-ol

C19H38IN3O3Si — CID 170617904

IUPAC(2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-methylamino]butan-2-ol
SMILESCCOc1nn(CCO[Si](C)(C)C(C)(C)C)c(CN(C)C[C@H](O)CC)c1I
InChIInChI=1S/C19H38IN3O3Si/c1-9-15(24)13-22(6)14-16-17(20)18(25-10-2)21-23(16)11-12-26-27(7,8)19(3,4)5/h15,24H,9-14H2,1-8H3/t15-/m1/s1
InChIKeyWVPFCKZLTGUOMN-OAHLLOKOSA-N
MW511.52 g/mol
LogP4.11
Rot. Bonds11

About (2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-methylamino]butan-2-ol

(2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-methylamino]butan-2-ol (PubChem CID 170617904) has the molecular formula C19H38IN3O3Si and a molecular weight of 511.52 g/mol. Its IUPAC name is (2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-methylamino]butan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-methylamino]butan-2-ol
PubChem CID170617904
Molecular FormulaC19H38IN3O3Si
Molecular Weight511.52 g/mol
Exact Mass511.17
IUPAC Name(2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-methylamino]butan-2-ol
SMILESCCOc1nn(CCO[Si](C)(C)C(C)(C)C)c(CN(C)C[C@H](O)CC)c1I
InChIInChI=1S/C19H38IN3O3Si/c1-9-15(24)13-22(6)14-16-17(20)18(25-10-2)21-23(16)11-12-26-27(7,8)19(3,4)5/h15,24H,9-14H2,1-8H3/t15-/m1/s1
InChIKeyWVPFCKZLTGUOMN-OAHLLOKOSA-N
XLogP4.11
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.52
LogP ≤ 54.11
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 (2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-methylamino]butan-2-ol?
The IUPAC name of (2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-methylamino]butan-2-ol (CID 170617904) is (2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-methylamino]butan-2-ol.
What is the SMILES notation for (2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-methylamino]butan-2-ol?
The canonical SMILES for (2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-methylamino]butan-2-ol is CCOc1nn(CCO[Si](C)(C)C(C)(C)C)c(CN(C)C[C@H](O)CC)c1I.
What is the InChIKey of (2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-methylamino]butan-2-ol?
The InChIKey is WVPFCKZLTGUOMN-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H38IN3O3Si/c1-9-15(24)13-22(6)14-16-17(20)18(25-10-2)21-23(16)11-12-26-27(7,8)19(3,4)5/h15,24H,9-14H2,1-8H3/t15-/m1/s1.
What are the key properties of (2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-methylamino]butan-2-ol?
(2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-methylamino]butan-2-ol has a molecular weight of 511.52 g/mol, XLogP of 4.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-methylamino]butan-2-ol is sourced from PubChem (CID 170617904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).