2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,4-oxaborinane-4-carbonitrile

C10H10BBrF3N3O — CID 168952650

IUPAC2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,4-oxaborinane-4-carbonitrile
SMILESN#CB1CCOC(Cn2nc(C(F)(F)F)cc2Br)C1
InChIInChI=1S/C10H10BBrF3N3O/c12-9-3-8(10(13,14)15)17-18(9)5-7-4-11(6-16)1-2-19-7/h3,7H,1-2,4-5H2
InChIKeyOIAZCGDWKCDUCI-UHFFFAOYSA-N
MW335.92 g/mol
LogP2.62
Rot. Bonds2

About 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,4-oxaborinane-4-carbonitrile

2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,4-oxaborinane-4-carbonitrile (PubChem CID 168952650) has the molecular formula C10H10BBrF3N3O and a molecular weight of 335.92 g/mol. Its IUPAC name is 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,4-oxaborinane-4-carbonitrile.

Molecular Properties

Compound Name2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,4-oxaborinane-4-carbonitrile
PubChem CID168952650
Molecular FormulaC10H10BBrF3N3O
Molecular Weight335.92 g/mol
Exact Mass335.01
IUPAC Name2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,4-oxaborinane-4-carbonitrile
SMILESN#CB1CCOC(Cn2nc(C(F)(F)F)cc2Br)C1
InChIInChI=1S/C10H10BBrF3N3O/c12-9-3-8(10(13,14)15)17-18(9)5-7-4-11(6-16)1-2-19-7/h3,7H,1-2,4-5H2
InChIKeyOIAZCGDWKCDUCI-UHFFFAOYSA-N
XLogP2.62
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.92
LogP ≤ 52.62
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

ethyl 5-bromo-3-(trifluoromethyl)-1H-pyrazole-1-acetate
CID 68745175
3-Bromo-1-(tetrahydro-2H-pyran-2-yl)-5-(trifluoromethyl)-1H-pyrazole
CID 129031309
5-Bromo-1-(oxan-2-YL)-3-(trifluoromethyl)-1H-pyrazole
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5-Bromo-1-(oxetan-3-ylmethyl)-3-(trifluoromethyl)pyrazole
CID 142746832
2-[5-Bromo-3-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 142746839
3-bromo-5-(difluoromethyl)-1-[(3S)-oxolan-3-yl]pyrazole
CID 149641498
3-Bromo-5-(difluoromethyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazole
CID 156498227
3-Bromo-5-(difluoromethyl)-1-(oxan-4-yl)pyrazole
CID 164945754
Tert-butyl 2-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate
CID 168844056
Tert-butyl 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate
CID 168844423
2-[[5-Bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylic acid
CID 169722201
2-[5-Bromo-3-(trifluoromethyl)pyrazol-1-yl]ethyl acetate
CID 174608561

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,4-oxaborinane-4-carbonitrile?
The IUPAC name of 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,4-oxaborinane-4-carbonitrile (CID 168952650) is 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,4-oxaborinane-4-carbonitrile.
What is the SMILES notation for 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,4-oxaborinane-4-carbonitrile?
The canonical SMILES for 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,4-oxaborinane-4-carbonitrile is N#CB1CCOC(Cn2nc(C(F)(F)F)cc2Br)C1.
What is the InChIKey of 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,4-oxaborinane-4-carbonitrile?
The InChIKey is OIAZCGDWKCDUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BBrF3N3O/c12-9-3-8(10(13,14)15)17-18(9)5-7-4-11(6-16)1-2-19-7/h3,7H,1-2,4-5H2.
What are the key properties of 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,4-oxaborinane-4-carbonitrile?
2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,4-oxaborinane-4-carbonitrile has a molecular weight of 335.92 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,4-oxaborinane-4-carbonitrile is sourced from PubChem (CID 168952650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).