2,4-dichloro-N-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(hydrazinecarbonylamino)ethenyl]benzamide

C25H19Cl2FN6O2 — CID 4207317

About 2,4-dichloro-N-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(hydrazinecarbonylamino)ethenyl]benzamide

2,4-dichloro-N-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(hydrazinecarbonylamino)ethenyl]benzamide (PubChem CID 4207317) has the molecular formula C25H19Cl2FN6O2 and a molecular weight of 525.37 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(hydrazinecarbonylamino)ethenyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(hydrazinecarbonylamino)ethenyl]benzamide
• PubChem CID: 4207317
• Molecular Formula: C25H19Cl2FN6O2
• Molecular Weight: 525.37 g/mol
• Exact Mass: 524.09
• IUPAC Name: 2,4-dichloro-N-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(hydrazinecarbonylamino)ethenyl]benzamide
• SMILES: NNC(=O)NC(=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NC(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H19Cl2FN6O2/c26-17-8-11-20(21(27)13-17)24(35)30-22(31-25(36)32-29)12-16-14-34(19-4-2-1-3-5-19)33-23(16)15-6-9-18(28)10-7-15/h1-14H,29H2,(H,30,35)(H2,31,32,36)
• InChIKey: WCZAIRINAZVAOL-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 114.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.37
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(hydrazinecarbonylamino)ethenyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(hydrazinecarbonylamino)ethenyl]benzamide (CID 4207317) is 2,4-dichloro-N-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(hydrazinecarbonylamino)ethenyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(hydrazinecarbonylamino)ethenyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(hydrazinecarbonylamino)ethenyl]benzamide is NNC(=O)NC(=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NC(=O)c1ccc(Cl)cc1Cl.

What is the InChIKey of 2,4-dichloro-N-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(hydrazinecarbonylamino)ethenyl]benzamide?

The InChIKey is WCZAIRINAZVAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2FN6O2/c26-17-8-11-20(21(27)13-17)24(35)30-22(31-25(36)32-29)12-16-14-34(19-4-2-1-3-5-19)33-23(16)15-6-9-18(28)10-7-15/h1-14H,29H2,(H,30,35)(H2,31,32,36).

What are the key properties of 2,4-dichloro-N-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(hydrazinecarbonylamino)ethenyl]benzamide?

2,4-dichloro-N-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(hydrazinecarbonylamino)ethenyl]benzamide has a molecular weight of 525.37 g/mol, XLogP of 4.89, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(hydrazinecarbonylamino)ethenyl]benzamide is sourced from PubChem (CID 4207317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).