3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]prop-2-enamide

C31H36N4O2 — CID 55966851

About 3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]prop-2-enamide

3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]prop-2-enamide (PubChem CID 55966851) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]prop-2-enamide
• PubChem CID: 55966851
• Molecular Formula: C31H36N4O2
• Molecular Weight: 496.66 g/mol
• Exact Mass: 496.28
• IUPAC Name: 3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]prop-2-enamide
• SMILES: O=C(C=Cc1cn(Cc2ccccc2)nc1-c1ccccc1)NC1CCN(C(=O)C2CCCCC2)CC1
• InChI: InChI=1S/C31H36N4O2/c36-29(32-28-18-20-34(21-19-28)31(37)26-14-8-3-9-15-26)17-16-27-23-35(22-24-10-4-1-5-11-24)33-30(27)25-12-6-2-7-13-25/h1-2,4-7,10-13,16-17,23,26,28H,3,8-9,14-15,18-22H2,(H,32,36)
• InChIKey: RBYGWOKAKONCNN-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]prop-2-enamide?

The IUPAC name of 3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]prop-2-enamide (CID 55966851) is 3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]prop-2-enamide.

What is the SMILES notation for 3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]prop-2-enamide?

The canonical SMILES for 3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]prop-2-enamide is O=C(C=Cc1cn(Cc2ccccc2)nc1-c1ccccc1)NC1CCN(C(=O)C2CCCCC2)CC1.

What is the InChIKey of 3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]prop-2-enamide?

The InChIKey is RBYGWOKAKONCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2/c36-29(32-28-18-20-34(21-19-28)31(37)26-14-8-3-9-15-26)17-16-27-23-35(22-24-10-4-1-5-11-24)33-30(27)25-12-6-2-7-13-25/h1-2,4-7,10-13,16-17,23,26,28H,3,8-9,14-15,18-22H2,(H,32,36).

What are the key properties of 3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]prop-2-enamide?

3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]prop-2-enamide has a molecular weight of 496.66 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 55966851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).