3-(difluoromethyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C11H17BF2N2O2 — CID 155970721

IUPAC3-(difluoromethyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)c(C(F)F)n1
InChIInChI=1S/C11H17BF2N2O2/c1-10(2)11(3,4)18-12(17-10)7-6-16(5)15-8(7)9(13)14/h6,9H,1-5H3
InChIKeyPZYDMALVYBQEHA-UHFFFAOYSA-N
MW258.08 g/mol
LogP1.66
Rot. Bonds2

About 3-(difluoromethyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

3-(difluoromethyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 155970721) has the molecular formula C11H17BF2N2O2 and a molecular weight of 258.08 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID155970721
Molecular FormulaC11H17BF2N2O2
Molecular Weight258.08 g/mol
Exact Mass258.14
IUPAC Name3-(difluoromethyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)c(C(F)F)n1
InChIInChI=1S/C11H17BF2N2O2/c1-10(2)11(3,4)18-12(17-10)7-6-16(5)15-8(7)9(13)14/h6,9H,1-5H3
InChIKeyPZYDMALVYBQEHA-UHFFFAOYSA-N
XLogP1.66
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.08
LogP ≤ 51.66
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-(difluoromethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 49757986
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
(1-Methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)boronic acid
CID 53405559
4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 68923586
1-methyl-3-(propan-2-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 75356280
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

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 3-(difluoromethyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 155970721) is 3-(difluoromethyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 3-(difluoromethyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 3-(difluoromethyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is PZYDMALVYBQEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BF2N2O2/c1-10(2)11(3,4)18-12(17-10)7-6-16(5)15-8(7)9(13)14/h6,9H,1-5H3.
What are the key properties of 3-(difluoromethyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
3-(difluoromethyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 258.08 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 155970721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).