[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C29H23FN4O3 — CID 2403586

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 2403586) has the molecular formula C29H23FN4O3 and a molecular weight of 494.53 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 2403586
• Molecular Formula: C29H23FN4O3
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.18
• IUPAC Name: [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
• SMILES: N#CCCN(C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1
• InChI: InChI=1S/C29H23FN4O3/c30-24-15-12-22(13-16-24)29-23(20-34(32-29)26-10-5-2-6-11-26)14-17-28(36)37-21-27(35)33(19-7-18-31)25-8-3-1-4-9-25/h1-6,8-17,20H,7,19,21H2/b17-14+
• InChIKey: XGNDSOAQLQYGQI-SAPNQHFASA-N
• XLogP: 5.18
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 2403586) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is N#CCCN(C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1.

What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The InChIKey is XGNDSOAQLQYGQI-SAPNQHFASA-N. The full InChI is InChI=1S/C29H23FN4O3/c30-24-15-12-22(13-16-24)29-23(20-34(32-29)26-10-5-2-6-11-26)14-17-28(36)37-21-27(35)33(19-7-18-31)25-8-3-1-4-9-25/h1-6,8-17,20H,7,19,21H2/b17-14+.

What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 494.53 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2403586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).