5-[4-bromo-2-(2-fluorophenyl)-5-phenylmethoxypyrazol-3-yl]-2-fluoropyridine;2-fluoro-5-[1-(2-fluorophenyl)-3-phenylmethoxypyrazol-5-yl]pyridine

C42H29BrF4N6O2 — CID 166682259

IUPAC5-[4-bromo-2-(2-fluorophenyl)-5-phenylmethoxypyrazol-3-yl]-2-fluoropyridine;2-fluoro-5-[1-(2-fluorophenyl)-3-phenylmethoxypyrazol-5-yl]pyridine
SMILESFc1ccc(-c2c(Br)c(OCc3ccccc3)nn2-c2ccccc2F)cn1.Fc1ccc(-c2cc(OCc3ccccc3)nn2-c2ccccc2F)cn1
InChIInChI=1S/C21H14BrF2N3O.C21H15F2N3O/c22-19-20(15-10-11-18(24)25-12-15)27(17-9-5-4-8-16(17)23)26-21(19)28-13-14-6-2-1-3-7-14;22-17-8-4-5-9-18(17)26-19(16-10-11-20(23)24-13-16)12-21(25-26)27-14-15-6-2-1-3-7-15/h1-12H,13H2;1-13H,14H2
InChIKeyRFIBZBIBIXPHKO-UHFFFAOYSA-N
MW805.63 g/mol
LogP10.35
Rot. Bonds10

About 5-[4-bromo-2-(2-fluorophenyl)-5-phenylmethoxypyrazol-3-yl]-2-fluoropyridine;2-fluoro-5-[1-(2-fluorophenyl)-3-phenylmethoxypyrazol-5-yl]pyridine

5-[4-bromo-2-(2-fluorophenyl)-5-phenylmethoxypyrazol-3-yl]-2-fluoropyridine;2-fluoro-5-[1-(2-fluorophenyl)-3-phenylmethoxypyrazol-5-yl]pyridine (PubChem CID 166682259) has the molecular formula C42H29BrF4N6O2 and a molecular weight of 805.63 g/mol. Its IUPAC name is 5-[4-bromo-2-(2-fluorophenyl)-5-phenylmethoxypyrazol-3-yl]-2-fluoropyridine;2-fluoro-5-[1-(2-fluorophenyl)-3-phenylmethoxypyrazol-5-yl]pyridine.

Molecular Properties

Compound Name5-[4-bromo-2-(2-fluorophenyl)-5-phenylmethoxypyrazol-3-yl]-2-fluoropyridine;2-fluoro-5-[1-(2-fluorophenyl)-3-phenylmethoxypyrazol-5-yl]pyridine
PubChem CID166682259
Molecular FormulaC42H29BrF4N6O2
Molecular Weight805.63 g/mol
Exact Mass804.15
IUPAC Name5-[4-bromo-2-(2-fluorophenyl)-5-phenylmethoxypyrazol-3-yl]-2-fluoropyridine;2-fluoro-5-[1-(2-fluorophenyl)-3-phenylmethoxypyrazol-5-yl]pyridine
SMILESFc1ccc(-c2c(Br)c(OCc3ccccc3)nn2-c2ccccc2F)cn1.Fc1ccc(-c2cc(OCc3ccccc3)nn2-c2ccccc2F)cn1
InChIInChI=1S/C21H14BrF2N3O.C21H15F2N3O/c22-19-20(15-10-11-18(24)25-12-15)27(17-9-5-4-8-16(17)23)26-21(19)28-13-14-6-2-1-3-7-14;22-17-8-4-5-9-18(17)26-19(16-10-11-20(23)24-13-16)12-21(25-26)27-14-15-6-2-1-3-7-15/h1-12H,13H2;1-13H,14H2
InChIKeyRFIBZBIBIXPHKO-UHFFFAOYSA-N
XLogP10.35
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.63
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-2-(2-fluorophenyl)-5-phenylmethoxypyrazol-3-yl]-2-fluoropyridine;2-fluoro-5-[1-(2-fluorophenyl)-3-phenylmethoxypyrazol-5-yl]pyridine?
The IUPAC name of 5-[4-bromo-2-(2-fluorophenyl)-5-phenylmethoxypyrazol-3-yl]-2-fluoropyridine;2-fluoro-5-[1-(2-fluorophenyl)-3-phenylmethoxypyrazol-5-yl]pyridine (CID 166682259) is 5-[4-bromo-2-(2-fluorophenyl)-5-phenylmethoxypyrazol-3-yl]-2-fluoropyridine;2-fluoro-5-[1-(2-fluorophenyl)-3-phenylmethoxypyrazol-5-yl]pyridine.
What is the SMILES notation for 5-[4-bromo-2-(2-fluorophenyl)-5-phenylmethoxypyrazol-3-yl]-2-fluoropyridine;2-fluoro-5-[1-(2-fluorophenyl)-3-phenylmethoxypyrazol-5-yl]pyridine?
The canonical SMILES for 5-[4-bromo-2-(2-fluorophenyl)-5-phenylmethoxypyrazol-3-yl]-2-fluoropyridine;2-fluoro-5-[1-(2-fluorophenyl)-3-phenylmethoxypyrazol-5-yl]pyridine is Fc1ccc(-c2c(Br)c(OCc3ccccc3)nn2-c2ccccc2F)cn1.Fc1ccc(-c2cc(OCc3ccccc3)nn2-c2ccccc2F)cn1.
What is the InChIKey of 5-[4-bromo-2-(2-fluorophenyl)-5-phenylmethoxypyrazol-3-yl]-2-fluoropyridine;2-fluoro-5-[1-(2-fluorophenyl)-3-phenylmethoxypyrazol-5-yl]pyridine?
The InChIKey is RFIBZBIBIXPHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF2N3O.C21H15F2N3O/c22-19-20(15-10-11-18(24)25-12-15)27(17-9-5-4-8-16(17)23)26-21(19)28-13-14-6-2-1-3-7-14;22-17-8-4-5-9-18(17)26-19(16-10-11-20(23)24-13-16)12-21(25-26)27-14-15-6-2-1-3-7-15/h1-12H,13H2;1-13H,14H2.
What are the key properties of 5-[4-bromo-2-(2-fluorophenyl)-5-phenylmethoxypyrazol-3-yl]-2-fluoropyridine;2-fluoro-5-[1-(2-fluorophenyl)-3-phenylmethoxypyrazol-5-yl]pyridine?
5-[4-bromo-2-(2-fluorophenyl)-5-phenylmethoxypyrazol-3-yl]-2-fluoropyridine;2-fluoro-5-[1-(2-fluorophenyl)-3-phenylmethoxypyrazol-5-yl]pyridine has a molecular weight of 805.63 g/mol, XLogP of 10.35, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-2-(2-fluorophenyl)-5-phenylmethoxypyrazol-3-yl]-2-fluoropyridine;2-fluoro-5-[1-(2-fluorophenyl)-3-phenylmethoxypyrazol-5-yl]pyridine is sourced from PubChem (CID 166682259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).