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

C7H11BN2O2 — CID 123658916

IUPAC4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)COB(c2cn[nH]c2)O1
InChIInChI=1S/C7H11BN2O2/c1-7(2)5-11-8(12-7)6-3-9-10-4-6/h3-4H,5H2,1-2H3,(H,9,10)
InChIKeyJAYVYTMMGLQLDZ-UHFFFAOYSA-N
MW165.99 g/mol
LogP-0.07
Rot. Bonds1

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

4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 123658916) has the molecular formula C7H11BN2O2 and a molecular weight of 165.99 g/mol. Its IUPAC name is 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID123658916
Molecular FormulaC7H11BN2O2
Molecular Weight165.99 g/mol
Exact Mass166.09
IUPAC Name4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)COB(c2cn[nH]c2)O1
InChIInChI=1S/C7H11BN2O2/c1-7(2)5-11-8(12-7)6-3-9-10-4-6/h3-4H,5H2,1-2H3,(H,9,10)
InChIKeyJAYVYTMMGLQLDZ-UHFFFAOYSA-N
XLogP-0.07
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.99
LogP ≤ 5-0.07
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-dimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 123658916) is 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)COB(c2cn[nH]c2)O1.
What is the InChIKey of 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is JAYVYTMMGLQLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BN2O2/c1-7(2)5-11-8(12-7)6-3-9-10-4-6/h3-4H,5H2,1-2H3,(H,9,10).
What are the key properties of 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 165.99 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 123658916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).