[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-ethoxy-4-iodopyrazol-3-yl]methanol

C15H29IN2O3Si — CID 172573560

IUPAC[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-ethoxy-4-iodopyrazol-3-yl]methanol
SMILESCCOc1nn(C[C@H](C)O[Si](C)(C)C(C)(C)C)c(CO)c1I
InChIInChI=1S/C15H29IN2O3Si/c1-8-20-14-13(16)12(10-19)18(17-14)9-11(2)21-22(6,7)15(3,4)5/h11,19H,8-10H2,1-7H3/t11-/m0/s1
InChIKeyIOGKYPUBTNBGHH-NSHDSACASA-N
MW440.40 g/mol
LogP3.79
Rot. Bonds7

About [2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-ethoxy-4-iodopyrazol-3-yl]methanol

[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-ethoxy-4-iodopyrazol-3-yl]methanol (PubChem CID 172573560) has the molecular formula C15H29IN2O3Si and a molecular weight of 440.40 g/mol. Its IUPAC name is [2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-ethoxy-4-iodopyrazol-3-yl]methanol.

Molecular Properties

Compound Name[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-ethoxy-4-iodopyrazol-3-yl]methanol
PubChem CID172573560
Molecular FormulaC15H29IN2O3Si
Molecular Weight440.40 g/mol
Exact Mass440.10
IUPAC Name[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-ethoxy-4-iodopyrazol-3-yl]methanol
SMILESCCOc1nn(C[C@H](C)O[Si](C)(C)C(C)(C)C)c(CO)c1I
InChIInChI=1S/C15H29IN2O3Si/c1-8-20-14-13(16)12(10-19)18(17-14)9-11(2)21-22(6,7)15(3,4)5/h11,19H,8-10H2,1-7H3/t11-/m0/s1
InChIKeyIOGKYPUBTNBGHH-NSHDSACASA-N
XLogP3.79
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.79
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 [2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-ethoxy-4-iodopyrazol-3-yl]methanol?
The IUPAC name of [2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-ethoxy-4-iodopyrazol-3-yl]methanol (CID 172573560) is [2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-ethoxy-4-iodopyrazol-3-yl]methanol.
What is the SMILES notation for [2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-ethoxy-4-iodopyrazol-3-yl]methanol?
The canonical SMILES for [2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-ethoxy-4-iodopyrazol-3-yl]methanol is CCOc1nn(C[C@H](C)O[Si](C)(C)C(C)(C)C)c(CO)c1I.
What is the InChIKey of [2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-ethoxy-4-iodopyrazol-3-yl]methanol?
The InChIKey is IOGKYPUBTNBGHH-NSHDSACASA-N. The full InChI is InChI=1S/C15H29IN2O3Si/c1-8-20-14-13(16)12(10-19)18(17-14)9-11(2)21-22(6,7)15(3,4)5/h11,19H,8-10H2,1-7H3/t11-/m0/s1.
What are the key properties of [2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-ethoxy-4-iodopyrazol-3-yl]methanol?
[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-ethoxy-4-iodopyrazol-3-yl]methanol has a molecular weight of 440.40 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-ethoxy-4-iodopyrazol-3-yl]methanol is sourced from PubChem (CID 172573560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).