3-(1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

C12H19BN2O3 — CID 170800826

IUPAC3-(1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCC1(C)OB(C(=Cc2cn[nH]c2)CO)OC1(C)C
InChIInChI=1S/C12H19BN2O3/c1-11(2)12(3,4)18-13(17-11)10(8-16)5-9-6-14-15-7-9/h5-7,16H,8H2,1-4H3,(H,14,15)
InChIKeyWBNZBGFZPXODDX-UHFFFAOYSA-N
MW250.11 g/mol
LogP1.42
Rot. Bonds3

About 3-(1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

3-(1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (PubChem CID 170800826) has the molecular formula C12H19BN2O3 and a molecular weight of 250.11 g/mol. Its IUPAC name is 3-(1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-(1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
PubChem CID170800826
Molecular FormulaC12H19BN2O3
Molecular Weight250.11 g/mol
Exact Mass250.15
IUPAC Name3-(1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCC1(C)OB(C(=Cc2cn[nH]c2)CO)OC1(C)C
InChIInChI=1S/C12H19BN2O3/c1-11(2)12(3,4)18-13(17-11)10(8-16)5-9-6-14-15-7-9/h5-7,16H,8H2,1-4H3,(H,14,15)
InChIKeyWBNZBGFZPXODDX-UHFFFAOYSA-N
XLogP1.42
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.11
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The IUPAC name of 3-(1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (CID 170800826) is 3-(1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.
What is the SMILES notation for 3-(1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The canonical SMILES for 3-(1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is CC1(C)OB(C(=Cc2cn[nH]c2)CO)OC1(C)C.
What is the InChIKey of 3-(1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The InChIKey is WBNZBGFZPXODDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BN2O3/c1-11(2)12(3,4)18-13(17-11)10(8-16)5-9-6-14-15-7-9/h5-7,16H,8H2,1-4H3,(H,14,15).
What are the key properties of 3-(1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
3-(1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol has a molecular weight of 250.11 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is sourced from PubChem (CID 170800826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).