N-(2-aminophenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide;4-(3,5-dimethylpyrazol-1-yl)benzoic acid;4-hydrazinylbenzoic acid

C37H38N8O5 — CID 162052991

About N-(2-aminophenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide;4-(3,5-dimethylpyrazol-1-yl)benzoic acid;4-hydrazinylbenzoic acid

N-(2-aminophenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide;4-(3,5-dimethylpyrazol-1-yl)benzoic acid;4-hydrazinylbenzoic acid (PubChem CID 162052991) has the molecular formula C37H38N8O5 and a molecular weight of 674.76 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide;4-(3,5-dimethylpyrazol-1-yl)benzoic acid;4-hydrazinylbenzoic acid.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide;4-(3,5-dimethylpyrazol-1-yl)benzoic acid;4-hydrazinylbenzoic acid
• PubChem CID: 162052991
• Molecular Formula: C37H38N8O5
• Molecular Weight: 674.76 g/mol
• Exact Mass: 674.30
• IUPAC Name: N-(2-aminophenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide;4-(3,5-dimethylpyrazol-1-yl)benzoic acid;4-hydrazinylbenzoic acid
• SMILES: Cc1cc(C)n(-c2ccc(C(=O)Nc3ccccc3N)cc2)n1.Cc1cc(C)n(-c2ccc(C(=O)O)cc2)n1.NNc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C18H18N4O.C12H12N2O2.C7H8N2O2/c1-12-11-13(2)22(21-12)15-9-7-14(8-10-15)18(23)20-17-6-4-3-5-16(17)19;1-8-7-9(2)14(13-8)11-5-3-10(4-6-11)12(15)16;8-9-6-3-1-5(2-4-6)7(10)11/h3-11H,19H2,1-2H3,(H,20,23);3-7H,1-2H3,(H,15,16);1-4,9H,8H2,(H,10,11)
• InChIKey: YYUIQALIZYLRKS-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 203.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.76
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide;4-(3,5-dimethylpyrazol-1-yl)benzoic acid;4-hydrazinylbenzoic acid?

The IUPAC name of N-(2-aminophenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide;4-(3,5-dimethylpyrazol-1-yl)benzoic acid;4-hydrazinylbenzoic acid (CID 162052991) is N-(2-aminophenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide;4-(3,5-dimethylpyrazol-1-yl)benzoic acid;4-hydrazinylbenzoic acid.

What is the SMILES notation for N-(2-aminophenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide;4-(3,5-dimethylpyrazol-1-yl)benzoic acid;4-hydrazinylbenzoic acid?

The canonical SMILES for N-(2-aminophenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide;4-(3,5-dimethylpyrazol-1-yl)benzoic acid;4-hydrazinylbenzoic acid is Cc1cc(C)n(-c2ccc(C(=O)Nc3ccccc3N)cc2)n1.Cc1cc(C)n(-c2ccc(C(=O)O)cc2)n1.NNc1ccc(C(=O)O)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide;4-(3,5-dimethylpyrazol-1-yl)benzoic acid;4-hydrazinylbenzoic acid?

The InChIKey is YYUIQALIZYLRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O.C12H12N2O2.C7H8N2O2/c1-12-11-13(2)22(21-12)15-9-7-14(8-10-15)18(23)20-17-6-4-3-5-16(17)19;1-8-7-9(2)14(13-8)11-5-3-10(4-6-11)12(15)16;8-9-6-3-1-5(2-4-6)7(10)11/h3-11H,19H2,1-2H3,(H,20,23);3-7H,1-2H3,(H,15,16);1-4,9H,8H2,(H,10,11).

What are the key properties of N-(2-aminophenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide;4-(3,5-dimethylpyrazol-1-yl)benzoic acid;4-hydrazinylbenzoic acid?

N-(2-aminophenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide;4-(3,5-dimethylpyrazol-1-yl)benzoic acid;4-hydrazinylbenzoic acid has a molecular weight of 674.76 g/mol, XLogP of 6.18, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide;4-(3,5-dimethylpyrazol-1-yl)benzoic acid;4-hydrazinylbenzoic acid is sourced from PubChem (CID 162052991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).