4-[tert-butyl(diphenyl)silyl]oxy-1-(3-methyl-1-phenylpyrazol-4-yl)but-2-yn-1-ol

C30H32N2O2Si — CID 71480761

IUPAC4-[tert-butyl(diphenyl)silyl]oxy-1-(3-methyl-1-phenylpyrazol-4-yl)but-2-yn-1-ol
SMILESCc1nn(-c2ccccc2)cc1C(O)C#CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H32N2O2Si/c1-24-28(23-32(31-24)25-15-8-5-9-16-25)29(33)21-14-22-34-35(30(2,3)4,26-17-10-6-11-18-26)27-19-12-7-13-20-27/h5-13,15-20,23,29,33H,22H2,1-4H3
InChIKeyUKECATRSOIMZKX-UHFFFAOYSA-N
MW480.68 g/mol
LogP4.79
Rot. Bonds6

About 4-[tert-butyl(diphenyl)silyl]oxy-1-(3-methyl-1-phenylpyrazol-4-yl)but-2-yn-1-ol

4-[tert-butyl(diphenyl)silyl]oxy-1-(3-methyl-1-phenylpyrazol-4-yl)but-2-yn-1-ol (PubChem CID 71480761) has the molecular formula C30H32N2O2Si and a molecular weight of 480.68 g/mol. Its IUPAC name is 4-[tert-butyl(diphenyl)silyl]oxy-1-(3-methyl-1-phenylpyrazol-4-yl)but-2-yn-1-ol.

Molecular Properties

Compound Name4-[tert-butyl(diphenyl)silyl]oxy-1-(3-methyl-1-phenylpyrazol-4-yl)but-2-yn-1-ol
PubChem CID71480761
Molecular FormulaC30H32N2O2Si
Molecular Weight480.68 g/mol
Exact Mass480.22
IUPAC Name4-[tert-butyl(diphenyl)silyl]oxy-1-(3-methyl-1-phenylpyrazol-4-yl)but-2-yn-1-ol
SMILESCc1nn(-c2ccccc2)cc1C(O)C#CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H32N2O2Si/c1-24-28(23-32(31-24)25-15-8-5-9-16-25)29(33)21-14-22-34-35(30(2,3)4,26-17-10-6-11-18-26)27-19-12-7-13-20-27/h5-13,15-20,23,29,33H,22H2,1-4H3
InChIKeyUKECATRSOIMZKX-UHFFFAOYSA-N
XLogP4.79
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[tert-butyl(diphenyl)silyl]oxyoct-6-yne-1,5-diol
CID 10883802
10-[tert-butyl(diphenyl)silyl]oxydec-8-yne-1,7-diol
CID 10895162
1,9-bis[[tert-butyl(diphenyl)silyl]oxy]deca-2,7-diyn-5-ol
CID 11125188
methyl (2S,3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]hex-4-ynoate
CID 11785467
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
1-[tert-butyl(diphenyl)silyl]oxy-3-methoxypropan-2-ol
CID 172588590
(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-sulfanylpropan-2-ol
CID 15451317
2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 83894109
4-[tert-butyl(diphenyl)silyl]oxybut-2-ynyl methanesulfonate
CID 141229051
(2S,3R,4S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-5-yn-3-ol
CID 10549448
(2R,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-5-yn-3-ol
CID 101020089
magnesium;tert-butyl-diphenyl-prop-2-ynoxysilane;bromide
CID 10916308

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(diphenyl)silyl]oxy-1-(3-methyl-1-phenylpyrazol-4-yl)but-2-yn-1-ol?
The IUPAC name of 4-[tert-butyl(diphenyl)silyl]oxy-1-(3-methyl-1-phenylpyrazol-4-yl)but-2-yn-1-ol (CID 71480761) is 4-[tert-butyl(diphenyl)silyl]oxy-1-(3-methyl-1-phenylpyrazol-4-yl)but-2-yn-1-ol.
What is the SMILES notation for 4-[tert-butyl(diphenyl)silyl]oxy-1-(3-methyl-1-phenylpyrazol-4-yl)but-2-yn-1-ol?
The canonical SMILES for 4-[tert-butyl(diphenyl)silyl]oxy-1-(3-methyl-1-phenylpyrazol-4-yl)but-2-yn-1-ol is Cc1nn(-c2ccccc2)cc1C(O)C#CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 4-[tert-butyl(diphenyl)silyl]oxy-1-(3-methyl-1-phenylpyrazol-4-yl)but-2-yn-1-ol?
The InChIKey is UKECATRSOIMZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2Si/c1-24-28(23-32(31-24)25-15-8-5-9-16-25)29(33)21-14-22-34-35(30(2,3)4,26-17-10-6-11-18-26)27-19-12-7-13-20-27/h5-13,15-20,23,29,33H,22H2,1-4H3.
What are the key properties of 4-[tert-butyl(diphenyl)silyl]oxy-1-(3-methyl-1-phenylpyrazol-4-yl)but-2-yn-1-ol?
4-[tert-butyl(diphenyl)silyl]oxy-1-(3-methyl-1-phenylpyrazol-4-yl)but-2-yn-1-ol has a molecular weight of 480.68 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(diphenyl)silyl]oxy-1-(3-methyl-1-phenylpyrazol-4-yl)but-2-yn-1-ol is sourced from PubChem (CID 71480761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).