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

C16H18BF3N2O2 — CID 164681257

IUPAC1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]pyrazole
SMILESCC1(C)OB(c2ccc(C(F)(F)F)cc2-n2cccn2)OC1(C)C
InChIInChI=1S/C16H18BF3N2O2/c1-14(2)15(3,4)24-17(23-14)12-7-6-11(16(18,19)20)10-13(12)22-9-5-8-21-22/h5-10H,1-4H3
InChIKeyDXLWJBXASIAODG-UHFFFAOYSA-N
MW338.14 g/mol
LogP3.19
Rot. Bonds2

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

1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]pyrazole (PubChem CID 164681257) has the molecular formula C16H18BF3N2O2 and a molecular weight of 338.14 g/mol. Its IUPAC name is 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]pyrazole
PubChem CID164681257
Molecular FormulaC16H18BF3N2O2
Molecular Weight338.14 g/mol
Exact Mass338.14
IUPAC Name1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]pyrazole
SMILESCC1(C)OB(c2ccc(C(F)(F)F)cc2-n2cccn2)OC1(C)C
InChIInChI=1S/C16H18BF3N2O2/c1-14(2)15(3,4)24-17(23-14)12-7-6-11(16(18,19)20)10-13(12)22-9-5-8-21-22/h5-10H,1-4H3
InChIKeyDXLWJBXASIAODG-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

1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 2734771
4-(1-methyl-3-pyrrolidinyl)-1-[3-(1H-pyrazol-1-yl)benzyl]piperidine
CID 45245513
2-Methyl-2H-indazole-5-boronic acid, pinacol ester
CID 44118253
1-benzyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 129984305
[3-[3-(Trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 63941712
1-(4-(Trifluoromethyl)phenyl)-1H-pyrazole
CID 11218094
1-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
CID 4961249
1-(4-Pyridinomethyl)pyrazole-4-boronic acid pinacol ester
CID 17749926
2-Methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 44118252
2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 44118254
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]pyrazole (CID 164681257) is 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]pyrazole is CC1(C)OB(c2ccc(C(F)(F)F)cc2-n2cccn2)OC1(C)C.
What is the InChIKey of 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is DXLWJBXASIAODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BF3N2O2/c1-14(2)15(3,4)24-17(23-14)12-7-6-11(16(18,19)20)10-13(12)22-9-5-8-21-22/h5-10H,1-4H3.
What are the key properties of 1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]pyrazole?
1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]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-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 164681257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).