4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]benzamide

C25H31N3O — CID 100586131

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]benzamide

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]benzamide (PubChem CID 100586131) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]benzamide
• PubChem CID: 100586131
• Molecular Formula: C25H31N3O
• Molecular Weight: 389.54 g/mol
• Exact Mass: 389.25
• IUPAC Name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]benzamide
• SMILES: Cc1cc(C)n(Cc2ccc(C(=O)N[C@@H](C)CC(C)(C)c3ccccc3)cc2)n1
• InChI: InChI=1S/C25H31N3O/c1-18-15-20(3)28(27-18)17-21-11-13-22(14-12-21)24(29)26-19(2)16-25(4,5)23-9-7-6-8-10-23/h6-15,19H,16-17H2,1-5H3,(H,26,29)/t19-/m0/s1
• InChIKey: MDQSMQKQNUZINE-IBGZPJMESA-N
• XLogP: 5.03
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]benzamide?

The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]benzamide (CID 100586131) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]benzamide.

What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]benzamide?

The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]benzamide is Cc1cc(C)n(Cc2ccc(C(=O)N[C@@H](C)CC(C)(C)c3ccccc3)cc2)n1.

What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]benzamide?

The InChIKey is MDQSMQKQNUZINE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31N3O/c1-18-15-20(3)28(27-18)17-21-11-13-22(14-12-21)24(29)26-19(2)16-25(4,5)23-9-7-6-8-10-23/h6-15,19H,16-17H2,1-5H3,(H,26,29)/t19-/m0/s1.

What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]benzamide?

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]benzamide has a molecular weight of 389.54 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]benzamide is sourced from PubChem (CID 100586131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).