2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-1H-pyrazol-5-one

C23H30N2O3Si — CID 177342154

IUPAC2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-1H-pyrazol-5-one
SMILESC[C@@H](Cn1[nH]c(=O)cc1CO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C23H30N2O3Si/c1-18(16-25-19(17-26)15-22(27)24-25)28-29(23(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-15,18,26H,16-17H2,1-4H3,(H,24,27)/t18-/m0/s1
InChIKeyZBUNIYRPYDSGDL-SFHVURJKSA-N
MW410.59 g/mol
LogP2.63
Rot. Bonds7

About 2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-1H-pyrazol-5-one

2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-1H-pyrazol-5-one (PubChem CID 177342154) has the molecular formula C23H30N2O3Si and a molecular weight of 410.59 g/mol. Its IUPAC name is 2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-1H-pyrazol-5-one
PubChem CID177342154
Molecular FormulaC23H30N2O3Si
Molecular Weight410.59 g/mol
Exact Mass410.20
IUPAC Name2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-1H-pyrazol-5-one
SMILESC[C@@H](Cn1[nH]c(=O)cc1CO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C23H30N2O3Si/c1-18(16-25-19(17-26)15-22(27)24-25)28-29(23(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-15,18,26H,16-17H2,1-4H3,(H,24,27)/t18-/m0/s1
InChIKeyZBUNIYRPYDSGDL-SFHVURJKSA-N
XLogP2.63
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanal
CID 10936306
methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane
CID 161259126
2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropylidene]propane-1,3-diol
CID 102368876
tert-butyl-[(2S)-5-iodopentan-2-yl]oxy-diphenylsilane
CID 122389486
tert-butyl-[(2S)-pent-4-yn-2-yl]oxy-diphenylsilane
CID 59466777
tert-butyl-[(2R)-hexan-2-yl]oxy-diphenylsilane
CID 134846417
(2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-phenylhexan-1-one
CID 122207638
(4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid
CID 172708913
tert-butyl-[(2R)-1-[(4S,5R)-4-methyl-1,3-oxazolidin-5-yl]propan-2-yl]oxy-diphenylsilane
CID 152696618
[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide
CID 11802691
(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexanal
CID 24755231
6-[tert-butyl(diphenyl)silyl]oxy-2-methylhept-2-en-1-ol
CID 70299743

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-1H-pyrazol-5-one?
The IUPAC name of 2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-1H-pyrazol-5-one (CID 177342154) is 2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-1H-pyrazol-5-one.
What is the SMILES notation for 2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-1H-pyrazol-5-one?
The canonical SMILES for 2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-1H-pyrazol-5-one is C[C@@H](Cn1[nH]c(=O)cc1CO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-1H-pyrazol-5-one?
The InChIKey is ZBUNIYRPYDSGDL-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30N2O3Si/c1-18(16-25-19(17-26)15-22(27)24-25)28-29(23(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-15,18,26H,16-17H2,1-4H3,(H,24,27)/t18-/m0/s1.
What are the key properties of 2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-1H-pyrazol-5-one?
2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-1H-pyrazol-5-one has a molecular weight of 410.59 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-3-(hydroxymethyl)-1H-pyrazol-5-one is sourced from PubChem (CID 177342154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).