N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylhexanamide

C28H36N4O2 — CID 42736766

About N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylhexanamide

N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylhexanamide (PubChem CID 42736766) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylhexanamide.

Molecular Properties

• Compound Name: N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylhexanamide
• PubChem CID: 42736766
• Molecular Formula: C28H36N4O2
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.28
• IUPAC Name: N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylhexanamide
• SMILES: CCCCCC(=O)N(CCC)CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccccc1C
• InChI: InChI=1S/C28H36N4O2/c1-5-7-9-18-26(34)31(19-6-2)20-25(33)29-28-27(23-15-10-8-11-16-23)22(4)30-32(28)24-17-13-12-14-21(24)3/h8,10-17H,5-7,9,18-20H2,1-4H3,(H,29,33)
• InChIKey: YDZNVGCZJVOZGQ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylhexanamide?

The IUPAC name of N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylhexanamide (CID 42736766) is N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylhexanamide.

What is the SMILES notation for N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylhexanamide?

The canonical SMILES for N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylhexanamide is CCCCCC(=O)N(CCC)CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccccc1C.

What is the InChIKey of N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylhexanamide?

The InChIKey is YDZNVGCZJVOZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-5-7-9-18-26(34)31(19-6-2)20-25(33)29-28-27(23-15-10-8-11-16-23)22(4)30-32(28)24-17-13-12-14-21(24)3/h8,10-17H,5-7,9,18-20H2,1-4H3,(H,29,33).

What are the key properties of N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylhexanamide?

N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylhexanamide has a molecular weight of 460.62 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylhexanamide is sourced from PubChem (CID 42736766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).