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

C12H21BN2O3 — CID 66995079

IUPAC(2R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol
SMILESC[C@@H](O)Cn1ccc(B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C12H21BN2O3/c1-9(16)8-15-7-6-10(14-15)13-17-11(2,3)12(4,5)18-13/h6-7,9,16H,8H2,1-5H3/t9-/m1/s1
InChIKeyGEKRQNIMHPQNQT-SECBINFHSA-N
MW252.12 g/mol
LogP0.56
Rot. Bonds3

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

(2R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol (PubChem CID 66995079) has the molecular formula C12H21BN2O3 and a molecular weight of 252.12 g/mol. Its IUPAC name is (2R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol
PubChem CID66995079
Molecular FormulaC12H21BN2O3
Molecular Weight252.12 g/mol
Exact Mass252.16
IUPAC Name(2R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol
SMILESC[C@@H](O)Cn1ccc(B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C12H21BN2O3/c1-9(16)8-15-7-6-10(14-15)13-17-11(2,3)12(4,5)18-13/h6-7,9,16H,8H2,1-5H3/t9-/m1/s1
InChIKeyGEKRQNIMHPQNQT-SECBINFHSA-N
XLogP0.56
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 50.56
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 (2R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol (CID 66995079) is (2R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol is C[C@@H](O)Cn1ccc(B2OC(C)(C)C(C)(C)O2)n1.
What is the InChIKey of (2R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol?
The InChIKey is GEKRQNIMHPQNQT-SECBINFHSA-N. The full InChI is InChI=1S/C12H21BN2O3/c1-9(16)8-15-7-6-10(14-15)13-17-11(2,3)12(4,5)18-13/h6-7,9,16H,8H2,1-5H3/t9-/m1/s1.
What are the key properties of (2R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol?
(2R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol has a molecular weight of 252.12 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 66995079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).