1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole

C11H16BF3N2O2 — CID 77230815

IUPAC1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole
SMILESCn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(F)(F)F
InChIInChI=1S/C11H16BF3N2O2/c1-9(2)10(3,4)19-12(18-9)7-6-16-17(5)8(7)11(13,14)15/h6H,1-5H3
InChIKeyKUSMGLOVJALYFM-UHFFFAOYSA-N
MW276.07 g/mol
LogP1.74
Rot. Bonds1

About 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole

1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole (PubChem CID 77230815) has the molecular formula C11H16BF3N2O2 and a molecular weight of 276.07 g/mol. Its IUPAC name is 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole
PubChem CID77230815
Molecular FormulaC11H16BF3N2O2
Molecular Weight276.07 g/mol
Exact Mass276.13
IUPAC Name1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole
SMILESCn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(F)(F)F
InChIInChI=1S/C11H16BF3N2O2/c1-9(2)10(3,4)19-12(18-9)7-6-16-17(5)8(7)11(13,14)15/h6H,1-5H3
InChIKeyKUSMGLOVJALYFM-UHFFFAOYSA-N
XLogP1.74
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.07
LogP ≤ 51.74
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 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole (CID 77230815) is 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole is Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(F)(F)F.
What is the InChIKey of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole?
The InChIKey is KUSMGLOVJALYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BF3N2O2/c1-9(2)10(3,4)19-12(18-9)7-6-16-17(5)8(7)11(13,14)15/h6H,1-5H3.
What are the key properties of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole?
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole has a molecular weight of 276.07 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 77230815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).