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

C13H23BN2O3 — CID 58204131

IUPAC2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol
SMILESCC(C)(O)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C13H23BN2O3/c1-11(2,17)9-16-8-10(7-15-16)14-18-12(3,4)13(5,6)19-14/h7-8,17H,9H2,1-6H3
InChIKeyGCHUQHKHUFMWDH-UHFFFAOYSA-N
MW266.15 g/mol
LogP0.95
Rot. Bonds3

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

2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol (PubChem CID 58204131) has the molecular formula C13H23BN2O3 and a molecular weight of 266.15 g/mol. Its IUPAC name is 2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol
PubChem CID58204131
Molecular FormulaC13H23BN2O3
Molecular Weight266.15 g/mol
Exact Mass266.18
IUPAC Name2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol
SMILESCC(C)(O)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C13H23BN2O3/c1-11(2,17)9-16-8-10(7-15-16)14-18-12(3,4)13(5,6)19-14/h7-8,17H,9H2,1-6H3
InChIKeyGCHUQHKHUFMWDH-UHFFFAOYSA-N
XLogP0.95
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.15
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol (CID 58204131) is 2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol is CC(C)(O)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol?
The InChIKey is GCHUQHKHUFMWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BN2O3/c1-11(2,17)9-16-8-10(7-15-16)14-18-12(3,4)13(5,6)19-14/h7-8,17H,9H2,1-6H3.
What are the key properties of 2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol?
2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol has a molecular weight of 266.15 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 58204131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).