4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C8H13BN2O2 — CID 91353254

IUPAC4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1OB(c2cn[nH]c2)OC1(C)C
InChIInChI=1S/C8H13BN2O2/c1-6-8(2,3)13-9(12-6)7-4-10-11-5-7/h4-6H,1-3H3,(H,10,11)
InChIKeyWMIOFVOGWRXQBO-UHFFFAOYSA-N
MW180.02 g/mol
LogP0.32
Rot. Bonds1

About 4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 91353254) has the molecular formula C8H13BN2O2 and a molecular weight of 180.02 g/mol. Its IUPAC name is 4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID91353254
Molecular FormulaC8H13BN2O2
Molecular Weight180.02 g/mol
Exact Mass180.11
IUPAC Name4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1OB(c2cn[nH]c2)OC1(C)C
InChIInChI=1S/C8H13BN2O2/c1-6-8(2,3)13-9(12-6)7-4-10-11-5-7/h4-6H,1-3H3,(H,10,11)
InChIKeyWMIOFVOGWRXQBO-UHFFFAOYSA-N
XLogP0.32
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 ≤ 50.32
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 4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 91353254) is 4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1OB(c2cn[nH]c2)OC1(C)C.
What is the InChIKey of 4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is WMIOFVOGWRXQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BN2O2/c1-6-8(2,3)13-9(12-6)7-4-10-11-5-7/h4-6H,1-3H3,(H,10,11).
What are the key properties of 4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 180.02 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 91353254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).