(E)-3-(4-bromo-3-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-3-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine

C26H20Br2F2N6O2 — CID 161204103

About (E)-3-(4-bromo-3-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-3-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine

(E)-3-(4-bromo-3-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-3-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine (PubChem CID 161204103) has the molecular formula C26H20Br2F2N6O2 and a molecular weight of 646.29 g/mol. Its IUPAC name is (E)-3-(4-bromo-3-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-3-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine.

Molecular Properties

• Compound Name: (E)-3-(4-bromo-3-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-3-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine
• PubChem CID: 161204103
• Molecular Formula: C26H20Br2F2N6O2
• Molecular Weight: 646.29 g/mol
• Exact Mass: 644.00
• IUPAC Name: (E)-3-(4-bromo-3-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-3-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine
• SMILES: [C-]#[N+]/C(C#N)=C(/OC)c1ccc(Br)c(F)c1.[C-]#[N+]c1c(-c2ccc(Br)c(F)c2)nn(C2CCOCC2)c1N
• InChI: InChI=1S/C15H14BrFN4O.C11H6BrFN2O/c1-19-14-13(9-2-3-11(16)12(17)8-9)20-21(15(14)18)10-4-6-22-7-5-10;1-15-10(6-14)11(16-2)7-3-4-8(12)9(13)5-7/h2-3,8,10H,4-7,18H2;3-5H,2H3/b;11-10+
• InChIKey: UVJGDHQOYKFULG-AZQMUMGESA-N
• XLogP: 7.28
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.29
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-3-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-3-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine?

The IUPAC name of (E)-3-(4-bromo-3-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-3-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine (CID 161204103) is (E)-3-(4-bromo-3-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-3-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine.

What is the SMILES notation for (E)-3-(4-bromo-3-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-3-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine?

The canonical SMILES for (E)-3-(4-bromo-3-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-3-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine is [C-]#[N+]/C(C#N)=C(/OC)c1ccc(Br)c(F)c1.[C-]#[N+]c1c(-c2ccc(Br)c(F)c2)nn(C2CCOCC2)c1N.

What is the InChIKey of (E)-3-(4-bromo-3-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-3-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine?

The InChIKey is UVJGDHQOYKFULG-AZQMUMGESA-N. The full InChI is InChI=1S/C15H14BrFN4O.C11H6BrFN2O/c1-19-14-13(9-2-3-11(16)12(17)8-9)20-21(15(14)18)10-4-6-22-7-5-10;1-15-10(6-14)11(16-2)7-3-4-8(12)9(13)5-7/h2-3,8,10H,4-7,18H2;3-5H,2H3/b;11-10+.

What are the key properties of (E)-3-(4-bromo-3-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-3-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine?

(E)-3-(4-bromo-3-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-3-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine has a molecular weight of 646.29 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-bromo-3-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-3-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine is sourced from PubChem (CID 161204103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).