(E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one

C24H24N4O4 — CID 1311123

About (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one

(E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 1311123) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
• PubChem CID: 1311123
• Molecular Formula: C24H24N4O4
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.18
• IUPAC Name: (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCCCC2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H24N4O4/c1-32-22-12-10-18(16-21(22)28(30)31)24-19(11-13-23(29)26-14-6-3-7-15-26)17-27(25-24)20-8-4-2-5-9-20/h2,4-5,8-13,16-17H,3,6-7,14-15H2,1H3/b13-11+
• InChIKey: GHOQHXTWOHLADS-ACCUITESSA-N
• XLogP: 4.48
• TPSA: 90.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one?

The IUPAC name of (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one (CID 1311123) is (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one?

The canonical SMILES for (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCCCC2)cc1[N+](=O)[O-].

What is the InChIKey of (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one?

The InChIKey is GHOQHXTWOHLADS-ACCUITESSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-32-22-12-10-18(16-21(22)28(30)31)24-19(11-13-23(29)26-14-6-3-7-15-26)17-27(25-24)20-8-4-2-5-9-20/h2,4-5,8-13,16-17H,3,6-7,14-15H2,1H3/b13-11+.

What are the key properties of (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one?

(E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 432.48 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 1311123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).