3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide

C29H25N5O2 — CID 55964102

About 3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide

3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide (PubChem CID 55964102) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide
• PubChem CID: 55964102
• Molecular Formula: C29H25N5O2
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.20
• IUPAC Name: 3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide
• SMILES: Cc1ccc(-c2nn(Cc3ccccc3)cc2C=CC(=O)Nc2cc(-c3nnco3)ccc2C)cc1
• InChI: InChI=1S/C29H25N5O2/c1-20-8-11-23(12-9-20)28-25(18-34(33-28)17-22-6-4-3-5-7-22)14-15-27(35)31-26-16-24(13-10-21(26)2)29-32-30-19-36-29/h3-16,18-19H,17H2,1-2H3,(H,31,35)
• InChIKey: MBRIMJCJORNWOK-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-methylphenyl)pyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide?

The IUPAC name of 3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide (CID 55964102) is 3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide.

What is the SMILES notation for 3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide?

The canonical SMILES for 3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide is Cc1ccc(-c2nn(Cc3ccccc3)cc2C=CC(=O)Nc2cc(-c3nnco3)ccc2C)cc1.

What is the InChIKey of 3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide?

The InChIKey is MBRIMJCJORNWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2/c1-20-8-11-23(12-9-20)28-25(18-34(33-28)17-22-6-4-3-5-7-22)14-15-27(35)31-26-16-24(13-10-21(26)2)29-32-30-19-36-29/h3-16,18-19H,17H2,1-2H3,(H,31,35).

What are the key properties of 3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide?

3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 475.55 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55964102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).