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

C16H18BF3N2O2 — CID 42639219

IUPAC1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCC1(C)OB(c2cc(C(F)(F)F)nn2-c2ccccc2)OC1(C)C
InChIInChI=1S/C16H18BF3N2O2/c1-14(2)15(3,4)24-17(23-14)13-10-12(16(18,19)20)21-22(13)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyBAMSBXUHXZYKLW-UHFFFAOYSA-N
MW338.14 g/mol
LogP3.19
Rot. Bonds2

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

1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 42639219) has the molecular formula C16H18BF3N2O2 and a molecular weight of 338.14 g/mol. Its IUPAC name is 1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole
PubChem CID42639219
Molecular FormulaC16H18BF3N2O2
Molecular Weight338.14 g/mol
Exact Mass338.14
IUPAC Name1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCC1(C)OB(c2cc(C(F)(F)F)nn2-c2ccccc2)OC1(C)C
InChIInChI=1S/C16H18BF3N2O2/c1-14(2)15(3,4)24-17(23-14)13-10-12(16(18,19)20)21-22(13)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyBAMSBXUHXZYKLW-UHFFFAOYSA-N
XLogP3.19
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-(3,5-Dimethyl-1H-pyrazol-1-yl)phenyl)boronic acid
CID 16640550
3-Methyl-1-phenyl-5-(trifluoromethyl)-1H-pyrazole
CID 14668995
1-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
CID 4961249
(4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl)boronic acid
CID 16640532
1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 56965771
1-Phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 58072367
1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 66521413
1-(4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrazole
CID 67249134
1-Phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 70700444
5-fluoro-1-phenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 119031583
5-Methyl-1-phenyl-3-(trifluoromethyl)pyrazole
CID 2782549
1-Phenyl-3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole
CID 15350115

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole (CID 42639219) is 1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole is CC1(C)OB(c2cc(C(F)(F)F)nn2-c2ccccc2)OC1(C)C.
What is the InChIKey of 1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is BAMSBXUHXZYKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BF3N2O2/c1-14(2)15(3,4)24-17(23-14)13-10-12(16(18,19)20)21-22(13)11-8-6-5-7-9-11/h5-10H,1-4H3.
What are the key properties of 1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole?
1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 338.14 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 42639219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).