4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole

C8H9BN2O2 — CID 88886130

IUPAC4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole
SMILESC=C1OB(c2cnn(C)c2)OC1=C
InChIInChI=1S/C8H9BN2O2/c1-6-7(2)13-9(12-6)8-4-10-11(3)5-8/h4-5H,1-2H2,3H3
InChIKeyQCIIVECUSZYAPN-UHFFFAOYSA-N
MW175.98 g/mol
LogP0.19
Rot. Bonds1

About 4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole

4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole (PubChem CID 88886130) has the molecular formula C8H9BN2O2 and a molecular weight of 175.98 g/mol. Its IUPAC name is 4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole.

Molecular Properties

Compound Name4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole
PubChem CID88886130
Molecular FormulaC8H9BN2O2
Molecular Weight175.98 g/mol
Exact Mass176.08
IUPAC Name4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole
SMILESC=C1OB(c2cnn(C)c2)OC1=C
InChIInChI=1S/C8H9BN2O2/c1-6-7(2)13-9(12-6)8-4-10-11(3)5-8/h4-5H,1-2H2,3H3
InChIKeyQCIIVECUSZYAPN-UHFFFAOYSA-N
XLogP0.19
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.98
LogP ≤ 50.19
H-Bond Donors ≤ 50
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 4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole?
The IUPAC name of 4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole (CID 88886130) is 4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole.
What is the SMILES notation for 4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole?
The canonical SMILES for 4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole is C=C1OB(c2cnn(C)c2)OC1=C.
What is the InChIKey of 4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole?
The InChIKey is QCIIVECUSZYAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BN2O2/c1-6-7(2)13-9(12-6)8-4-10-11(3)5-8/h4-5H,1-2H2,3H3.
What are the key properties of 4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole?
4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole has a molecular weight of 175.98 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole is sourced from PubChem (CID 88886130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).