(Z)-2-cyano-N-cyclohexyl-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C27H28N4O2 — CID 18806289

About (Z)-2-cyano-N-cyclohexyl-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

(Z)-2-cyano-N-cyclohexyl-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 18806289) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclohexyl-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-cyclohexyl-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 18806289
• Molecular Formula: C27H28N4O2
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.22
• IUPAC Name: (Z)-2-cyano-N-cyclohexyl-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
• SMILES: CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NC2CCCCC2)c1
• InChI: InChI=1S/C27H28N4O2/c1-2-33-25-15-9-10-20(17-25)26-22(19-31(30-26)24-13-7-4-8-14-24)16-21(18-28)27(32)29-23-11-5-3-6-12-23/h4,7-10,13-17,19,23H,2-3,5-6,11-12H2,1H3,(H,29,32)/b21-16-
• InChIKey: ANRPYUDMZBNVEL-PGMHBOJBSA-N
• XLogP: 5.29
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclohexyl-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-cyclohexyl-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 18806289) is (Z)-2-cyano-N-cyclohexyl-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-cyclohexyl-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-cyclohexyl-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NC2CCCCC2)c1.

What is the InChIKey of (Z)-2-cyano-N-cyclohexyl-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

The InChIKey is ANRPYUDMZBNVEL-PGMHBOJBSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-2-33-25-15-9-10-20(17-25)26-22(19-31(30-26)24-13-7-4-8-14-24)16-21(18-28)27(32)29-23-11-5-3-6-12-23/h4,7-10,13-17,19,23H,2-3,5-6,11-12H2,1H3,(H,29,32)/b21-16-.

What are the key properties of (Z)-2-cyano-N-cyclohexyl-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

(Z)-2-cyano-N-cyclohexyl-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 440.55 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-cyclohexyl-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 18806289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).