2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-2-yl]ethanol

C11H21BN2O3 — CID 140657673

IUPAC2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-2-yl]ethanol
SMILESCC1(C)OB(C2C=NN(CCO)C2)OC1(C)C
InChIInChI=1S/C11H21BN2O3/c1-10(2)11(3,4)17-12(16-10)9-7-13-14(8-9)5-6-15/h7,9,15H,5-6,8H2,1-4H3
InChIKeyROKKNRBDRLURJW-UHFFFAOYSA-N
MW240.11 g/mol
LogP0.74
Rot. Bonds3

About 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-2-yl]ethanol

2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-2-yl]ethanol (PubChem CID 140657673) has the molecular formula C11H21BN2O3 and a molecular weight of 240.11 g/mol. Its IUPAC name is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-2-yl]ethanol
PubChem CID140657673
Molecular FormulaC11H21BN2O3
Molecular Weight240.11 g/mol
Exact Mass240.16
IUPAC Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-2-yl]ethanol
SMILESCC1(C)OB(C2C=NN(CCO)C2)OC1(C)C
InChIInChI=1S/C11H21BN2O3/c1-10(2)11(3,4)17-12(16-10)9-7-13-14(8-9)5-6-15/h7,9,15H,5-6,8H2,1-4H3
InChIKeyROKKNRBDRLURJW-UHFFFAOYSA-N
XLogP0.74
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.11
LogP ≤ 50.74
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-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-2-yl]ethanol?
The IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-2-yl]ethanol (CID 140657673) is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-2-yl]ethanol.
What is the SMILES notation for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-2-yl]ethanol?
The canonical SMILES for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-2-yl]ethanol is CC1(C)OB(C2C=NN(CCO)C2)OC1(C)C.
What is the InChIKey of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-2-yl]ethanol?
The InChIKey is ROKKNRBDRLURJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BN2O3/c1-10(2)11(3,4)17-12(16-10)9-7-13-14(8-9)5-6-15/h7,9,15H,5-6,8H2,1-4H3.
What are the key properties of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-2-yl]ethanol?
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-2-yl]ethanol has a molecular weight of 240.11 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-2-yl]ethanol is sourced from PubChem (CID 140657673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).