1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile

C38H34Br2F2N10O2 — CID 165083405

About 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile

1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile (PubChem CID 165083405) 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-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile
• PubChem CID: 165083405
• 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-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile
• SMILES: C=C(OCC)c1cc(F)ccc1-n1nc(C#N)cc1Cc1cnn(CC)c1Br.CCn1ncc(Cc2cc(C#N)nn2-c2ccc(F)cc2C(C)=O)c1Br
• InChI: InChI=1S/C20H19BrFN5O.C18H15BrFN5O/c1-4-26-20(21)14(12-24-26)8-17-10-16(11-23)25-27(17)19-7-6-15(22)9-18(19)13(3)28-5-2;1-3-24-18(19)12(10-22-24)6-15-8-14(9-21)23-25(15)17-5-4-13(20)7-16(17)11(2)26/h6-7,9-10,12H,3-5,8H2,1-2H3;4-5,7-8,10H,3,6H2,1-2H3
• InChIKey: VMPDPGYZMRCYRF-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-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile?

The IUPAC name of 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile (CID 165083405) is 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile.

What is the SMILES notation for 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile?

The canonical SMILES for 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile is C=C(OCC)c1cc(F)ccc1-n1nc(C#N)cc1Cc1cnn(CC)c1Br.CCn1ncc(Cc2cc(C#N)nn2-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-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile?

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

What are the key properties of 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile?

1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-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-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 165083405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).