(E)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide

C29H32N4O2 — CID 6297702

About (E)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide

(E)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide (PubChem CID 6297702) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is (E)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
• PubChem CID: 6297702
• Molecular Formula: C29H32N4O2
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.25
• IUPAC Name: (E)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
• SMILES: CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C29H32N4O2/c1-2-3-18-35-27-16-14-22(15-17-27)28-24(21-33(32-28)26-12-8-5-9-13-26)19-23(20-30)29(34)31-25-10-6-4-7-11-25/h5,8-9,12-17,19,21,25H,2-4,6-7,10-11,18H2,1H3,(H,31,34)/b23-19+
• InChIKey: QTTKNDDYZIJTLD-FCDQGJHFSA-N
• XLogP: 6.07
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide?

The IUPAC name of (E)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide (CID 6297702) is (E)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide.

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

The canonical SMILES for (E)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NC2CCCCC2)cc1.

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

The InChIKey is QTTKNDDYZIJTLD-FCDQGJHFSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-2-3-18-35-27-16-14-22(15-17-27)28-24(21-33(32-28)26-12-8-5-9-13-26)19-23(20-30)29(34)31-25-10-6-4-7-11-25/h5,8-9,12-17,19,21,25H,2-4,6-7,10-11,18H2,1H3,(H,31,34)/b23-19+.

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

(E)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide has a molecular weight of 468.60 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide is sourced from PubChem (CID 6297702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).