3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole

C19H23BBrFN4O2 — CID 165090031

IUPAC3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
SMILESCCc1cc(Cc2cn(C)nc2Br)n(C)n1.C[C@H]1OB(O)c2ccc(F)cc21
InChIInChI=1S/C11H15BrN4.C8H8BFO2/c1-4-9-6-10(16(3)13-9)5-8-7-15(2)14-11(8)12;1-5-7-4-6(10)2-3-8(7)9(11)12-5/h6-7H,4-5H2,1-3H3;2-5,11H,1H3/t;5-/m.1/s1
InChIKeyWNSQHQYFELDEBU-QDXATWJZSA-N
MW449.13 g/mol
LogP2.67
Rot. Bonds3

About 3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole

3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole (PubChem CID 165090031) has the molecular formula C19H23BBrFN4O2 and a molecular weight of 449.13 g/mol. Its IUPAC name is 3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
PubChem CID165090031
Molecular FormulaC19H23BBrFN4O2
Molecular Weight449.13 g/mol
Exact Mass448.11
IUPAC Name3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
SMILESCCc1cc(Cc2cn(C)nc2Br)n(C)n1.C[C@H]1OB(O)c2ccc(F)cc21
InChIInChI=1S/C11H15BrN4.C8H8BFO2/c1-4-9-6-10(16(3)13-9)5-8-7-15(2)14-11(8)12;1-5-7-4-6(10)2-3-8(7)9(11)12-5/h6-7H,4-5H2,1-3H3;2-5,11H,1H3/t;5-/m.1/s1
InChIKeyWNSQHQYFELDEBU-QDXATWJZSA-N
XLogP2.67
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.13
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
The IUPAC name of 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) is 3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
The canonical SMILES for 3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole is CCc1cc(Cc2cn(C)nc2Br)n(C)n1.C[C@H]1OB(O)c2ccc(F)cc21.
What is the InChIKey of 3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
The InChIKey is WNSQHQYFELDEBU-QDXATWJZSA-N. The full InChI is InChI=1S/C11H15BrN4.C8H8BFO2/c1-4-9-6-10(16(3)13-9)5-8-7-15(2)14-11(8)12;1-5-7-4-6(10)2-3-8(7)9(11)12-5/h6-7H,4-5H2,1-3H3;2-5,11H,1H3/t;5-/m.1/s1.
What are the key properties of 3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole?
3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole has a molecular weight of 449.13 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3R)-5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 165090031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).