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

C17H20BF3N2O3 — CID 42638872

IUPAC1-(4-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H20BF3N2O3/c1-15(2)16(3,4)26-18(25-15)14-10-13(17(19,20)21)22-23(14)11-6-8-12(24-5)9-7-11/h6-10H,1-5H3
InChIKeyXFBIHHFSKJEWKH-UHFFFAOYSA-N
MW368.16 g/mol
LogP3.20
Rot. Bonds3

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

1-(4-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 42638872) has the molecular formula C17H20BF3N2O3 and a molecular weight of 368.16 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole
PubChem CID42638872
Molecular FormulaC17H20BF3N2O3
Molecular Weight368.16 g/mol
Exact Mass368.15
IUPAC Name1-(4-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H20BF3N2O3/c1-15(2)16(3,4)26-18(25-15)14-10-13(17(19,20)21)22-23(14)11-6-8-12(24-5)9-7-11/h6-10H,1-5H3
InChIKeyXFBIHHFSKJEWKH-UHFFFAOYSA-N
XLogP3.20
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.16
LogP ≤ 53.20
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 1-(4-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(4-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole (CID 42638872) is 1-(4-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(4-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole is COc1ccc(-n2nc(C(F)(F)F)cc2B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is XFBIHHFSKJEWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BF3N2O3/c1-15(2)16(3,4)26-18(25-15)14-10-13(17(19,20)21)22-23(14)11-6-8-12(24-5)9-7-11/h6-10H,1-5H3.
What are the key properties of 1-(4-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole?
1-(4-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 368.16 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 42638872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).