3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole

C13H20BF3N2O2 — CID 134163714

IUPAC3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1nn(CC(F)(F)F)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H20BF3N2O2/c1-8-10(9(2)19(18-8)7-13(15,16)17)14-20-11(3,4)12(5,6)21-14/h7H2,1-6H3
InChIKeyGRONJDCAZXZFDY-UHFFFAOYSA-N
MW304.12 g/mol
LogP2.36
Rot. Bonds2

About 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole

3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 134163714) has the molecular formula C13H20BF3N2O2 and a molecular weight of 304.12 g/mol. Its IUPAC name is 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID134163714
Molecular FormulaC13H20BF3N2O2
Molecular Weight304.12 g/mol
Exact Mass304.16
IUPAC Name3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1nn(CC(F)(F)F)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H20BF3N2O2/c1-8-10(9(2)19(18-8)7-13(15,16)17)14-20-11(3,4)12(5,6)21-14/h7H2,1-6H3
InChIKeyGRONJDCAZXZFDY-UHFFFAOYSA-N
XLogP2.36
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole (CID 134163714) is 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole is Cc1nn(CC(F)(F)F)c(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is GRONJDCAZXZFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BF3N2O2/c1-8-10(9(2)19(18-8)7-13(15,16)17)14-20-11(3,4)12(5,6)21-14/h7H2,1-6H3.
What are the key properties of 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole?
3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 304.12 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 134163714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).