(2S)-1-(2-methoxyethoxy)-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol

C16H29BN2O5 — CID 171656203

IUPAC(2S)-1-(2-methoxyethoxy)-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol
SMILESCOCCOC[C@@H](O)Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C)n1
InChIInChI=1S/C16H29BN2O5/c1-12-14(17-23-15(2,3)16(4,5)24-17)10-19(18-12)9-13(20)11-22-8-7-21-6/h10,13,20H,7-9,11H2,1-6H3/t13-/m0/s1
InChIKeyGWCGIHTZFGYIDN-ZDUSSCGKSA-N
MW340.23 g/mol
LogP0.51
Rot. Bonds8

About (2S)-1-(2-methoxyethoxy)-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol

(2S)-1-(2-methoxyethoxy)-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol (PubChem CID 171656203) has the molecular formula C16H29BN2O5 and a molecular weight of 340.23 g/mol. Its IUPAC name is (2S)-1-(2-methoxyethoxy)-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-methoxyethoxy)-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol
PubChem CID171656203
Molecular FormulaC16H29BN2O5
Molecular Weight340.23 g/mol
Exact Mass340.22
IUPAC Name(2S)-1-(2-methoxyethoxy)-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol
SMILESCOCCOC[C@@H](O)Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C)n1
InChIInChI=1S/C16H29BN2O5/c1-12-14(17-23-15(2,3)16(4,5)24-17)10-19(18-12)9-13(20)11-22-8-7-21-6/h10,13,20H,7-9,11H2,1-6H3/t13-/m0/s1
InChIKeyGWCGIHTZFGYIDN-ZDUSSCGKSA-N
XLogP0.51
TPSA74.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-methoxy-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol
CID 171655962
ethane;methane;1-(2-methoxyethoxy)-3-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol;2-methoxy-2-methylpropane
CID 171656515
1-methoxy-2-methyl-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol
CID 171656623
1-(2-methoxyethoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 106989367
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-ol
CID 123868191
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 163375726
ethane;2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142513343
1-(2-methoxyethoxy)butan-2-ol
CID 20514540
1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 107264004
1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-(2-methoxyethoxy)propan-2-ol
CID 106992023
1-(2-methoxyethoxy)-3-[(5-methoxy-1-methylpyrazol-3-yl)amino]propan-2-ol
CID 114255823

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methoxyethoxy)-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2-methoxyethoxy)-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol (CID 171656203) is (2S)-1-(2-methoxyethoxy)-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2-methoxyethoxy)-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2-methoxyethoxy)-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol is COCCOC[C@@H](O)Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C)n1.
What is the InChIKey of (2S)-1-(2-methoxyethoxy)-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol?
The InChIKey is GWCGIHTZFGYIDN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H29BN2O5/c1-12-14(17-23-15(2,3)16(4,5)24-17)10-19(18-12)9-13(20)11-22-8-7-21-6/h10,13,20H,7-9,11H2,1-6H3/t13-/m0/s1.
What are the key properties of (2S)-1-(2-methoxyethoxy)-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol?
(2S)-1-(2-methoxyethoxy)-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol has a molecular weight of 340.23 g/mol, XLogP of 0.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methoxyethoxy)-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 171656203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).