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

C20H40IN3O3Si — CID 170618374

IUPAC(2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol
SMILESCCOc1nn(CCO[Si](C)(C)C(C)(C)C)c(CN(C[C@@H](C)O)C(C)C)c1I
InChIInChI=1S/C20H40IN3O3Si/c1-10-26-19-18(21)17(14-23(15(2)3)13-16(4)25)24(22-19)11-12-27-28(8,9)20(5,6)7/h15-16,25H,10-14H2,1-9H3/t16-/m1/s1
InChIKeyZQZSTMWTFTXTNA-MRXNPFEDSA-N
MW525.55 g/mol
LogP4.50
Rot. Bonds11

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

(2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol (PubChem CID 170618374) has the molecular formula C20H40IN3O3Si and a molecular weight of 525.55 g/mol. Its IUPAC name is (2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol
PubChem CID170618374
Molecular FormulaC20H40IN3O3Si
Molecular Weight525.55 g/mol
Exact Mass525.19
IUPAC Name(2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol
SMILESCCOc1nn(CCO[Si](C)(C)C(C)(C)C)c(CN(C[C@@H](C)O)C(C)C)c1I
InChIInChI=1S/C20H40IN3O3Si/c1-10-26-19-18(21)17(14-23(15(2)3)13-16(4)25)24(22-19)11-12-27-28(8,9)20(5,6)7/h15-16,25H,10-14H2,1-9H3/t16-/m1/s1
InChIKeyZQZSTMWTFTXTNA-MRXNPFEDSA-N
XLogP4.50
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.55
LogP ≤ 54.50
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-propan-2-ylamino]propan-2-ol?
The IUPAC name of (2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol (CID 170618374) is (2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol?
The canonical SMILES for (2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol is CCOc1nn(CCO[Si](C)(C)C(C)(C)C)c(CN(C[C@@H](C)O)C(C)C)c1I.
What is the InChIKey of (2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol?
The InChIKey is ZQZSTMWTFTXTNA-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H40IN3O3Si/c1-10-26-19-18(21)17(14-23(15(2)3)13-16(4)25)24(22-19)11-12-27-28(8,9)20(5,6)7/h15-16,25H,10-14H2,1-9H3/t16-/m1/s1.
What are the key properties of (2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol?
(2R)-1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-ethoxy-4-iodopyrazol-3-yl]methyl-propan-2-ylamino]propan-2-ol has a molecular weight of 525.55 g/mol, XLogP of 4.50, 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-propan-2-ylamino]propan-2-ol is sourced from PubChem (CID 170618374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).