(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]prop-2-enamide

C28H27N5O2 — CID 55675361

About (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]prop-2-enamide

(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]prop-2-enamide (PubChem CID 55675361) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]prop-2-enamide
• PubChem CID: 55675361
• Molecular Formula: C28H27N5O2
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.22
• IUPAC Name: (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]prop-2-enamide
• SMILES: CCC(=O)Nc1ccc(C(C)NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc1
• InChI: InChI=1S/C28H27N5O2/c1-3-26(34)31-24-14-11-21(12-15-24)20(2)30-27(35)16-13-23-19-33(25-9-5-4-6-10-25)32-28(23)22-8-7-17-29-18-22/h4-20H,3H2,1-2H3,(H,30,35)(H,31,34)/b16-13+
• InChIKey: ZOKRUCXCDSTMGW-DTQAZKPQSA-N
• XLogP: 5.17
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
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)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]prop-2-enamide?

The IUPAC name of (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]prop-2-enamide (CID 55675361) is (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]prop-2-enamide?

The canonical SMILES for (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]prop-2-enamide is CCC(=O)Nc1ccc(C(C)NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc1.

What is the InChIKey of (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]prop-2-enamide?

The InChIKey is ZOKRUCXCDSTMGW-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-3-26(34)31-24-14-11-21(12-15-24)20(2)30-27(35)16-13-23-19-33(25-9-5-4-6-10-25)32-28(23)22-8-7-17-29-18-22/h4-20H,3H2,1-2H3,(H,30,35)(H,31,34)/b16-13+.

What are the key properties of (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]prop-2-enamide?

(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]prop-2-enamide has a molecular weight of 465.56 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 55675361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).