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

C9H14BN2O2+ — CID 123603491

IUPAC4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILES[CH2+]C1(C)OB(c2cn[nH]c2)OC1(C)C
InChIInChI=1S/C9H14BN2O2/c1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h5-6H,1H2,2-4H3,(H,11,12)/q+1
InChIKeyFOTKYLJOTZZQMY-UHFFFAOYSA-N
MW193.03 g/mol
LogP0.52
Rot. Bonds1

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

4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 123603491) has the molecular formula C9H14BN2O2+ and a molecular weight of 193.03 g/mol. Its IUPAC name is 4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID123603491
Molecular FormulaC9H14BN2O2+
Molecular Weight193.03 g/mol
Exact Mass193.11
IUPAC Name4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILES[CH2+]C1(C)OB(c2cn[nH]c2)OC1(C)C
InChIInChI=1S/C9H14BN2O2/c1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h5-6H,1H2,2-4H3,(H,11,12)/q+1
InChIKeyFOTKYLJOTZZQMY-UHFFFAOYSA-N
XLogP0.52
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.03
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 123603491) is 4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is [CH2+]C1(C)OB(c2cn[nH]c2)OC1(C)C.
What is the InChIKey of 4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is FOTKYLJOTZZQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BN2O2/c1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h5-6H,1H2,2-4H3,(H,11,12)/q+1.
What are the key properties of 4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 193.03 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 123603491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).