4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[2-(trifluoromethoxy)phenyl]pyrazole

C16H18BF3N2O3 — CID 149407049

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[2-(trifluoromethoxy)phenyl]pyrazole
SMILESCC1(C)OB(c2cnn(-c3ccccc3OC(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C16H18BF3N2O3/c1-14(2)15(3,4)25-17(24-14)11-9-21-22(10-11)12-7-5-6-8-13(12)23-16(18,19)20/h5-10H,1-4H3
InChIKeyYQMOUIJEDGOTLN-UHFFFAOYSA-N
MW354.14 g/mol
LogP3.07
Rot. Bonds3

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[2-(trifluoromethoxy)phenyl]pyrazole

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[2-(trifluoromethoxy)phenyl]pyrazole (PubChem CID 149407049) has the molecular formula C16H18BF3N2O3 and a molecular weight of 354.14 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[2-(trifluoromethoxy)phenyl]pyrazole.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[2-(trifluoromethoxy)phenyl]pyrazole
PubChem CID149407049
Molecular FormulaC16H18BF3N2O3
Molecular Weight354.14 g/mol
Exact Mass354.14
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[2-(trifluoromethoxy)phenyl]pyrazole
SMILESCC1(C)OB(c2cnn(-c3ccccc3OC(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C16H18BF3N2O3/c1-14(2)15(3,4)25-17(24-14)11-9-21-22(10-11)12-7-5-6-8-13(12)23-16(18,19)20/h5-10H,1-4H3
InChIKeyYQMOUIJEDGOTLN-UHFFFAOYSA-N
XLogP3.07
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[2-(trifluoromethoxy)phenyl]pyrazole?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[2-(trifluoromethoxy)phenyl]pyrazole (CID 149407049) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[2-(trifluoromethoxy)phenyl]pyrazole.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[2-(trifluoromethoxy)phenyl]pyrazole?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[2-(trifluoromethoxy)phenyl]pyrazole is CC1(C)OB(c2cnn(-c3ccccc3OC(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[2-(trifluoromethoxy)phenyl]pyrazole?
The InChIKey is YQMOUIJEDGOTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BF3N2O3/c1-14(2)15(3,4)25-17(24-14)11-9-21-22(10-11)12-7-5-6-8-13(12)23-16(18,19)20/h5-10H,1-4H3.
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[2-(trifluoromethoxy)phenyl]pyrazole?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[2-(trifluoromethoxy)phenyl]pyrazole has a molecular weight of 354.14 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[2-(trifluoromethoxy)phenyl]pyrazole is sourced from PubChem (CID 149407049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).