(E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide

C26H19N5O4 — CID 6196231

About (E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide

(E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 6196231) has the molecular formula C26H19N5O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 6196231
• Molecular Formula: C26H19N5O4
• Molecular Weight: 465.47 g/mol
• Exact Mass: 465.14
• IUPAC Name: (E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C26H19N5O4/c1-35-24-12-10-18(11-13-24)25-20(17-30(29-25)22-7-3-2-4-8-22)14-19(16-27)26(32)28-21-6-5-9-23(15-21)31(33)34/h2-15,17H,1H3,(H,28,32)/b19-14+
• InChIKey: VPLBOTVPRMMZAM-XMHGGMMESA-N
• XLogP: 5.00
• TPSA: 123.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.47
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide (CID 6196231) is (E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of (E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide?

The InChIKey is VPLBOTVPRMMZAM-XMHGGMMESA-N. The full InChI is InChI=1S/C26H19N5O4/c1-35-24-12-10-18(11-13-24)25-20(17-30(29-25)22-7-3-2-4-8-22)14-19(16-27)26(32)28-21-6-5-9-23(15-21)31(33)34/h2-15,17H,1H3,(H,28,32)/b19-14+.

What are the key properties of (E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide?

(E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 465.47 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6196231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).