3-tert-butyl-1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C14H23BF2N2O2 — CID 175593765

IUPAC3-tert-butyl-1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)(C)c1nn(C(F)F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H23BF2N2O2/c1-12(2,3)10-9(8-19(18-10)11(16)17)15-20-13(4,5)14(6,7)21-15/h8,11H,1-7H3
InChIKeyOIPYHGJULWPEBB-UHFFFAOYSA-N
MW300.16 g/mol
LogP2.87
Rot. Bonds2

About 3-tert-butyl-1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

3-tert-butyl-1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 175593765) has the molecular formula C14H23BF2N2O2 and a molecular weight of 300.16 g/mol. Its IUPAC name is 3-tert-butyl-1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name3-tert-butyl-1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID175593765
Molecular FormulaC14H23BF2N2O2
Molecular Weight300.16 g/mol
Exact Mass300.18
IUPAC Name3-tert-butyl-1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)(C)c1nn(C(F)F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H23BF2N2O2/c1-12(2,3)10-9(8-19(18-10)11(16)17)15-20-13(4,5)14(6,7)21-15/h8,11H,1-7H3
InChIKeyOIPYHGJULWPEBB-UHFFFAOYSA-N
XLogP2.87
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 52.87
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 3-tert-butyl-1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 3-tert-butyl-1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 175593765) is 3-tert-butyl-1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 3-tert-butyl-1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 3-tert-butyl-1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(C)(C)c1nn(C(F)F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-tert-butyl-1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is OIPYHGJULWPEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BF2N2O2/c1-12(2,3)10-9(8-19(18-10)11(16)17)15-20-13(4,5)14(6,7)21-15/h8,11H,1-7H3.
What are the key properties of 3-tert-butyl-1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
3-tert-butyl-1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 300.16 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 175593765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).