(E)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-3-phenylprop-2-enamide

C31H25FN4O3 — CID 1056796

About (E)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-3-phenylprop-2-enamide

(E)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-3-phenylprop-2-enamide (PubChem CID 1056796) has the molecular formula C31H25FN4O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is (E)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-3-phenylprop-2-enamide
• PubChem CID: 1056796
• Molecular Formula: C31H25FN4O3
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.19
• IUPAC Name: (E)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-3-phenylprop-2-enamide
• SMILES: O=C(CN(Cc1ccco1)C(=O)/C=C/c1ccccc1)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1
• InChI: InChI=1S/C31H25FN4O3/c32-25-14-16-26(17-15-25)36-29(20-28(34-36)24-10-5-2-6-11-24)33-30(37)22-35(21-27-12-7-19-39-27)31(38)18-13-23-8-3-1-4-9-23/h1-20H,21-22H2,(H,33,37)/b18-13+
• InChIKey: PCBBFKGNMBYWGE-QGOAFFKASA-N
• XLogP: 5.95
• TPSA: 80.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-3-phenylprop-2-enamide (CID 1056796) is (E)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-3-phenylprop-2-enamide is O=C(CN(Cc1ccco1)C(=O)/C=C/c1ccccc1)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1.

What is the InChIKey of (E)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-3-phenylprop-2-enamide?

The InChIKey is PCBBFKGNMBYWGE-QGOAFFKASA-N. The full InChI is InChI=1S/C31H25FN4O3/c32-25-14-16-26(17-15-25)36-29(20-28(34-36)24-10-5-2-6-11-24)33-30(37)22-35(21-27-12-7-19-39-27)31(38)18-13-23-8-3-1-4-9-23/h1-20H,21-22H2,(H,33,37)/b18-13+.

What are the key properties of (E)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-3-phenylprop-2-enamide?

(E)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-3-phenylprop-2-enamide has a molecular weight of 520.56 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 1056796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).