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

C13H20BF3N2O2 — CID 90162207

IUPAC1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)n1cc(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)n1
InChIInChI=1S/C13H20BF3N2O2/c1-8(2)19-7-9(10(18-19)13(15,16)17)14-20-11(3,4)12(5,6)21-14/h7-8H,1-6H3
InChIKeySAFLTUNBUOPIPC-UHFFFAOYSA-N
MW304.12 g/mol
LogP2.78
Rot. Bonds2

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

1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 90162207) has the molecular formula C13H20BF3N2O2 and a molecular weight of 304.12 g/mol. Its IUPAC name is 1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole
PubChem CID90162207
Molecular FormulaC13H20BF3N2O2
Molecular Weight304.12 g/mol
Exact Mass304.16
IUPAC Name1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)n1cc(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)n1
InChIInChI=1S/C13H20BF3N2O2/c1-8(2)19-7-9(10(18-19)13(15,16)17)14-20-11(3,4)12(5,6)21-14/h7-8H,1-6H3
InChIKeySAFLTUNBUOPIPC-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1,3-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 42647316
4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 68923586
1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1H-pyrazole
CID 77230815
3-ethyl-1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 79661133
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
1-(2,2-difluoroethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 89996195
5-fluoro-1-(propan-2-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 90419676
1-cyclopropyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 123793737

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole (CID 90162207) is 1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole is CC(C)n1cc(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)n1.
What is the InChIKey of 1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is SAFLTUNBUOPIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BF3N2O2/c1-8(2)19-7-9(10(18-19)13(15,16)17)14-20-11(3,4)12(5,6)21-14/h7-8H,1-6H3.
What are the key properties of 1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole?
1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 304.12 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 90162207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).