4-[4-(2,2-difluoroethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1H-pyrazole

C10H15BF2N2O2 — CID 140908175

IUPAC4-[4-(2,2-difluoroethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1H-pyrazole
SMILESCC1(C)OB(c2cn[nH]c2)OC1(C)CC(F)F
InChIInChI=1S/C10H15BF2N2O2/c1-9(2)10(3,4-8(12)13)17-11(16-9)7-5-14-15-6-7/h5-6,8H,4H2,1-3H3,(H,14,15)
InChIKeyMYNAIDXIELGEBW-UHFFFAOYSA-N
MW244.05 g/mol
LogP1.34
Rot. Bonds3

About 4-[4-(2,2-difluoroethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1H-pyrazole

4-[4-(2,2-difluoroethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1H-pyrazole (PubChem CID 140908175) has the molecular formula C10H15BF2N2O2 and a molecular weight of 244.05 g/mol. Its IUPAC name is 4-[4-(2,2-difluoroethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1H-pyrazole.

Molecular Properties

Compound Name4-[4-(2,2-difluoroethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1H-pyrazole
PubChem CID140908175
Molecular FormulaC10H15BF2N2O2
Molecular Weight244.05 g/mol
Exact Mass244.12
IUPAC Name4-[4-(2,2-difluoroethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1H-pyrazole
SMILESCC1(C)OB(c2cn[nH]c2)OC1(C)CC(F)F
InChIInChI=1S/C10H15BF2N2O2/c1-9(2)10(3,4-8(12)13)17-11(16-9)7-5-14-15-6-7/h5-6,8H,4H2,1-3H3,(H,14,15)
InChIKeyMYNAIDXIELGEBW-UHFFFAOYSA-N
XLogP1.34
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.05
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-(2,2-difluoroethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1H-pyrazole with MolForge

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Related Compounds

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 2774010
5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrazole
CID 72213419
4-Methylpyrazole-5-boronic acid pinacol ester
CID 72213458
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 146157884
4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole hydrochloride
CID 145710672
4-Fluoropyrazole-5-boronic acid pinacol ester
CID 72213459
1H-Pyrazole, 4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-
CID 68636383
4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 69632750
CID 89330701
CID 89330701
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole hydrochloride
CID 90108270
4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole
CID 91310968
4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 91353254

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-difluoroethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1H-pyrazole?
The IUPAC name of 4-[4-(2,2-difluoroethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1H-pyrazole (CID 140908175) is 4-[4-(2,2-difluoroethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1H-pyrazole.
What is the SMILES notation for 4-[4-(2,2-difluoroethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1H-pyrazole?
The canonical SMILES for 4-[4-(2,2-difluoroethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1H-pyrazole is CC1(C)OB(c2cn[nH]c2)OC1(C)CC(F)F.
What is the InChIKey of 4-[4-(2,2-difluoroethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1H-pyrazole?
The InChIKey is MYNAIDXIELGEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BF2N2O2/c1-9(2)10(3,4-8(12)13)17-11(16-9)7-5-14-15-6-7/h5-6,8H,4H2,1-3H3,(H,14,15).
What are the key properties of 4-[4-(2,2-difluoroethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1H-pyrazole?
4-[4-(2,2-difluoroethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1H-pyrazole has a molecular weight of 244.05 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-difluoroethyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-1H-pyrazole is sourced from PubChem (CID 140908175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).