5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazole

C8H13BN2O2 — CID 53406957

IUPAC5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazole
SMILESCC1(C)COB(c2ccn[nH]2)OC1
InChIInChI=1S/C8H13BN2O2/c1-8(2)5-12-9(13-6-8)7-3-4-10-11-7/h3-4H,5-6H2,1-2H3,(H,10,11)
InChIKeyPYUGTGYKYNDDJU-UHFFFAOYSA-N
MW180.02 g/mol
LogP0.18
Rot. Bonds1

About 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazole

5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazole (PubChem CID 53406957) has the molecular formula C8H13BN2O2 and a molecular weight of 180.02 g/mol. Its IUPAC name is 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazole
PubChem CID53406957
Molecular FormulaC8H13BN2O2
Molecular Weight180.02 g/mol
Exact Mass180.11
IUPAC Name5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazole
SMILESCC1(C)COB(c2ccn[nH]2)OC1
InChIInChI=1S/C8H13BN2O2/c1-8(2)5-12-9(13-6-8)7-3-4-10-11-7/h3-4H,5-6H2,1-2H3,(H,10,11)
InChIKeyPYUGTGYKYNDDJU-UHFFFAOYSA-N
XLogP0.18
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.02
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazole?
The IUPAC name of 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazole (CID 53406957) is 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazole.
What is the SMILES notation for 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazole?
The canonical SMILES for 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazole is CC1(C)COB(c2ccn[nH]2)OC1.
What is the InChIKey of 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazole?
The InChIKey is PYUGTGYKYNDDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BN2O2/c1-8(2)5-12-9(13-6-8)7-3-4-10-11-7/h3-4H,5-6H2,1-2H3,(H,10,11).
What are the key properties of 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazole?
5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazole has a molecular weight of 180.02 g/mol, XLogP of 0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazole is sourced from PubChem (CID 53406957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).