5-[(2-bromophenyl)methyl]-1-methylpyrazole-3-carbonitrile;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole

C20H18BBrFN3O2 — CID 165086697

IUPAC5-[(2-bromophenyl)methyl]-1-methylpyrazole-3-carbonitrile;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
SMILESC[C@H]1OB(O)c2ccc(F)cc21.Cn1nc(C#N)cc1Cc1ccccc1Br
InChIInChI=1S/C12H10BrN3.C8H8BFO2/c1-16-11(7-10(8-14)15-16)6-9-4-2-3-5-12(9)13;1-5-7-4-6(10)2-3-8(7)9(11)12-5/h2-5,7H,6H2,1H3;2-5,11H,1H3/t;5-/m.1/s1
InChIKeyWAEVPNJNMPJXAQ-QDXATWJZSA-N
MW442.10 g/mol
LogP3.25
Rot. Bonds2

About 5-[(2-bromophenyl)methyl]-1-methylpyrazole-3-carbonitrile;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole

5-[(2-bromophenyl)methyl]-1-methylpyrazole-3-carbonitrile;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole (PubChem CID 165086697) has the molecular formula C20H18BBrFN3O2 and a molecular weight of 442.10 g/mol. Its IUPAC name is 5-[(2-bromophenyl)methyl]-1-methylpyrazole-3-carbonitrile;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name5-[(2-bromophenyl)methyl]-1-methylpyrazole-3-carbonitrile;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
PubChem CID165086697
Molecular FormulaC20H18BBrFN3O2
Molecular Weight442.10 g/mol
Exact Mass441.07
IUPAC Name5-[(2-bromophenyl)methyl]-1-methylpyrazole-3-carbonitrile;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
SMILESC[C@H]1OB(O)c2ccc(F)cc21.Cn1nc(C#N)cc1Cc1ccccc1Br
InChIInChI=1S/C12H10BrN3.C8H8BFO2/c1-16-11(7-10(8-14)15-16)6-9-4-2-3-5-12(9)13;1-5-7-4-6(10)2-3-8(7)9(11)12-5/h2-5,7H,6H2,1H3;2-5,11H,1H3/t;5-/m.1/s1
InChIKeyWAEVPNJNMPJXAQ-QDXATWJZSA-N
XLogP3.25
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.10
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[3-Bromo-2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]phenyl]methanol
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1-(2-Bromo-6-fluorophenyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanol
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3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
CID 165090031
3-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
CID 165105185

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)methyl]-1-methylpyrazole-3-carbonitrile;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
The IUPAC name of 5-[(2-bromophenyl)methyl]-1-methylpyrazole-3-carbonitrile;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole (CID 165086697) is 5-[(2-bromophenyl)methyl]-1-methylpyrazole-3-carbonitrile;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 5-[(2-bromophenyl)methyl]-1-methylpyrazole-3-carbonitrile;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
The canonical SMILES for 5-[(2-bromophenyl)methyl]-1-methylpyrazole-3-carbonitrile;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole is C[C@H]1OB(O)c2ccc(F)cc21.Cn1nc(C#N)cc1Cc1ccccc1Br.
What is the InChIKey of 5-[(2-bromophenyl)methyl]-1-methylpyrazole-3-carbonitrile;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
The InChIKey is WAEVPNJNMPJXAQ-QDXATWJZSA-N. The full InChI is InChI=1S/C12H10BrN3.C8H8BFO2/c1-16-11(7-10(8-14)15-16)6-9-4-2-3-5-12(9)13;1-5-7-4-6(10)2-3-8(7)9(11)12-5/h2-5,7H,6H2,1H3;2-5,11H,1H3/t;5-/m.1/s1.
What are the key properties of 5-[(2-bromophenyl)methyl]-1-methylpyrazole-3-carbonitrile;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
5-[(2-bromophenyl)methyl]-1-methylpyrazole-3-carbonitrile;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole has a molecular weight of 442.10 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)methyl]-1-methylpyrazole-3-carbonitrile;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 165086697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).