N-(2-chlorophenyl)-2-cyano-3-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]prop-2-enamide

C26H18ClFN4O2 — CID 5226687

About N-(2-chlorophenyl)-2-cyano-3-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]prop-2-enamide

N-(2-chlorophenyl)-2-cyano-3-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 5226687) has the molecular formula C26H18ClFN4O2 and a molecular weight of 472.91 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-cyano-3-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-cyano-3-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 5226687
• Molecular Formula: C26H18ClFN4O2
• Molecular Weight: 472.91 g/mol
• Exact Mass: 472.11
• IUPAC Name: N-(2-chlorophenyl)-2-cyano-3-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]prop-2-enamide
• SMILES: Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1C=C(C#N)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C26H18ClFN4O2/c1-17-22(15-18(16-29)25(33)30-24-10-6-5-9-23(24)27)26(34-21-13-11-19(28)12-14-21)32(31-17)20-7-3-2-4-8-20/h2-15H,1H3,(H,30,33)
• InChIKey: KNZJUXMJSCOCED-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.91
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-cyano-3-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of N-(2-chlorophenyl)-2-cyano-3-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]prop-2-enamide (CID 5226687) is N-(2-chlorophenyl)-2-cyano-3-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for N-(2-chlorophenyl)-2-cyano-3-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]prop-2-enamide?

The canonical SMILES for N-(2-chlorophenyl)-2-cyano-3-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]prop-2-enamide is Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1C=C(C#N)C(=O)Nc1ccccc1Cl.

What is the InChIKey of N-(2-chlorophenyl)-2-cyano-3-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]prop-2-enamide?

The InChIKey is KNZJUXMJSCOCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN4O2/c1-17-22(15-18(16-29)25(33)30-24-10-6-5-9-23(24)27)26(34-21-13-11-19(28)12-14-21)32(31-17)20-7-3-2-4-8-20/h2-15H,1H3,(H,30,33).

What are the key properties of N-(2-chlorophenyl)-2-cyano-3-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]prop-2-enamide?

N-(2-chlorophenyl)-2-cyano-3-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 472.91 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-cyano-3-[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 5226687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).