N-(2-chloro-4-nitrophenyl)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide

C25H16ClN5O3 — CID 4710572

About N-(2-chloro-4-nitrophenyl)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide

N-(2-chloro-4-nitrophenyl)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide (PubChem CID 4710572) has the molecular formula C25H16ClN5O3 and a molecular weight of 469.89 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-nitrophenyl)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
• PubChem CID: 4710572
• Molecular Formula: C25H16ClN5O3
• Molecular Weight: 469.89 g/mol
• Exact Mass: 469.09
• IUPAC Name: N-(2-chloro-4-nitrophenyl)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
• SMILES: N#CC(=Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C25H16ClN5O3/c26-22-14-21(31(33)34)11-12-23(22)28-25(32)18(15-27)13-19-16-30(20-9-5-2-6-10-20)29-24(19)17-7-3-1-4-8-17/h1-14,16H,(H,28,32)
• InChIKey: PKSMMUDNWSOGEI-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 113.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.89
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide?

The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide (CID 4710572) is N-(2-chloro-4-nitrophenyl)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide.

What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide?

The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide is N#CC(=Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.

What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide?

The InChIKey is PKSMMUDNWSOGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN5O3/c26-22-14-21(31(33)34)11-12-23(22)28-25(32)18(15-27)13-19-16-30(20-9-5-2-6-10-20)29-24(19)17-7-3-1-4-8-17/h1-14,16H,(H,28,32).

What are the key properties of N-(2-chloro-4-nitrophenyl)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide?

N-(2-chloro-4-nitrophenyl)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 469.89 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-nitrophenyl)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 4710572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).