1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-4-carbonitrile

C38H34Br2F2N10O2 — CID 165077278

About 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-4-carbonitrile

1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-4-carbonitrile (PubChem CID 165077278) has the molecular formula C38H34Br2F2N10O2 and a molecular weight of 860.56 g/mol. Its IUPAC name is 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-4-carbonitrile
• PubChem CID: 165077278
• Molecular Formula: C38H34Br2F2N10O2
• Molecular Weight: 860.56 g/mol
• Exact Mass: 858.12
• IUPAC Name: 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-4-carbonitrile
• SMILES: C=C(OCC)c1cc(F)ccc1-n1ncc(C#N)c1Cc1cnn(CC)c1Br.CCn1ncc(Cc2c(C#N)cnn2-c2ccc(F)cc2C(C)=O)c1Br
• InChI: InChI=1S/C20H19BrFN5O.C18H15BrFN5O/c1-4-26-20(21)14(11-24-26)8-19-15(10-23)12-25-27(19)18-7-6-16(22)9-17(18)13(3)28-5-2;1-3-24-18(19)12(9-22-24)6-17-13(8-21)10-23-25(17)16-5-4-14(20)7-15(16)11(2)26/h6-7,9,11-12H,3-5,8H2,1-2H3;4-5,7,9-10H,3,6H2,1-2H3
• InChIKey: UNCBIGBEJCGAPF-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 145.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.56
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-4-carbonitrile?

The IUPAC name of 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-4-carbonitrile (CID 165077278) is 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-4-carbonitrile.

What is the SMILES notation for 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-4-carbonitrile?

The canonical SMILES for 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-4-carbonitrile is C=C(OCC)c1cc(F)ccc1-n1ncc(C#N)c1Cc1cnn(CC)c1Br.CCn1ncc(Cc2c(C#N)cnn2-c2ccc(F)cc2C(C)=O)c1Br.

What is the InChIKey of 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-4-carbonitrile?

The InChIKey is UNCBIGBEJCGAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN5O.C18H15BrFN5O/c1-4-26-20(21)14(11-24-26)8-19-15(10-23)12-25-27(19)18-7-6-16(22)9-17(18)13(3)28-5-2;1-3-24-18(19)12(9-22-24)6-17-13(8-21)10-23-25(17)16-5-4-14(20)7-15(16)11(2)26/h6-7,9,11-12H,3-5,8H2,1-2H3;4-5,7,9-10H,3,6H2,1-2H3.

What are the key properties of 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-4-carbonitrile?

1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-4-carbonitrile has a molecular weight of 860.56 g/mol, XLogP of 8.12, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 165077278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).