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

C12H18BF3N2O2 — CID 151565635

IUPAC1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCCn1nc(C(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H18BF3N2O2/c1-6-18-9(7-8(17-18)12(14,15)16)13-19-10(2,3)11(4,5)20-13/h7H,6H2,1-5H3
InChIKeyQDJIEKJRIBNTNM-UHFFFAOYSA-N
MW290.09 g/mol
LogP2.22
Rot. Bonds2

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

1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 151565635) has the molecular formula C12H18BF3N2O2 and a molecular weight of 290.09 g/mol. Its IUPAC name is 1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole
PubChem CID151565635
Molecular FormulaC12H18BF3N2O2
Molecular Weight290.09 g/mol
Exact Mass290.14
IUPAC Name1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCCn1nc(C(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H18BF3N2O2/c1-6-18-9(7-8(17-18)12(14,15)16)13-19-10(2,3)11(4,5)20-13/h7H,6H2,1-5H3
InChIKeyQDJIEKJRIBNTNM-UHFFFAOYSA-N
XLogP2.22
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.09
LogP ≤ 52.22
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

1,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 42647313
1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole
CID 46738012
1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole
CID 46738026
1H-Pyrazole, 1-ethyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
CID 66509544
1-Isopropyl-3-(trifluoromethyl)pyrazole-5-boronic acid
CID 66779527
1,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 74890428
1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1H-pyrazole
CID 77230815
1-ethyl-3-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 79661470
3-methyl-1-(propan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 79661556
5-fluoro-1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 86713877
1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole
CID 123936696
1-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1H-pyrazole
CID 130702833

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole (CID 151565635) is 1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole is CCn1nc(C(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is QDJIEKJRIBNTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BF3N2O2/c1-6-18-9(7-8(17-18)12(14,15)16)13-19-10(2,3)11(4,5)20-13/h7H,6H2,1-5H3.
What are the key properties of 1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole?
1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 290.09 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 151565635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).