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

C29H25N5O4 — CID 6030823

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

(E)-2-cyano-3-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide (PubChem CID 6030823) has the molecular formula C29H25N5O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide
• PubChem CID: 6030823
• Molecular Formula: C29H25N5O4
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.19
• IUPAC Name: (E)-2-cyano-3-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide
• SMILES: CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NC(C)c2ccccc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H25N5O4/c1-3-38-27-15-14-22(17-26(27)34(36)37)28-24(19-33(32-28)25-12-8-5-9-13-25)16-23(18-30)29(35)31-20(2)21-10-6-4-7-11-21/h4-17,19-20H,3H2,1-2H3,(H,31,35)/b23-16+
• InChIKey: YBINXCAXBCRBGW-XQNSMLJCSA-N
• XLogP: 5.63
• TPSA: 123.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	5.63
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-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide (CID 6030823) is (E)-2-cyano-3-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide is CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NC(C)c2ccccc2)cc1[N+](=O)[O-].

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

The InChIKey is YBINXCAXBCRBGW-XQNSMLJCSA-N. The full InChI is InChI=1S/C29H25N5O4/c1-3-38-27-15-14-22(17-26(27)34(36)37)28-24(19-33(32-28)25-12-8-5-9-13-25)16-23(18-30)29(35)31-20(2)21-10-6-4-7-11-21/h4-17,19-20H,3H2,1-2H3,(H,31,35)/b23-16+.

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

(E)-2-cyano-3-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 507.55 g/mol, XLogP of 5.63, 9 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-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 6030823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).