N-[(E)-[3-(2,4-dihydroxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide

C31H23N7O3 — CID 162654759

About N-[(E)-[3-(2,4-dihydroxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide

N-[(E)-[3-(2,4-dihydroxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide (PubChem CID 162654759) has the molecular formula C31H23N7O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is N-[(E)-[3-(2,4-dihydroxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-(2,4-dihydroxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide
• PubChem CID: 162654759
• Molecular Formula: C31H23N7O3
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.19
• IUPAC Name: N-[(E)-[3-(2,4-dihydroxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide
• SMILES: O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(O)cc1O)c1cccc(-n2cc(-c3ccccc3)nn2)c1
• InChI: InChI=1S/C31H23N7O3/c39-26-14-15-27(29(40)17-26)30-23(19-37(35-30)24-11-5-2-6-12-24)18-32-34-31(41)22-10-7-13-25(16-22)38-20-28(33-36-38)21-8-3-1-4-9-21/h1-20,39-40H,(H,34,41)/b32-18+
• InChIKey: CNVQHNJOBCYPOV-KCSSXMTESA-N
• XLogP: 4.96
• TPSA: 130.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-(2,4-dihydroxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide?

The IUPAC name of N-[(E)-[3-(2,4-dihydroxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide (CID 162654759) is N-[(E)-[3-(2,4-dihydroxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide.

What is the SMILES notation for N-[(E)-[3-(2,4-dihydroxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide?

The canonical SMILES for N-[(E)-[3-(2,4-dihydroxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide is O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(O)cc1O)c1cccc(-n2cc(-c3ccccc3)nn2)c1.

What is the InChIKey of N-[(E)-[3-(2,4-dihydroxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide?

The InChIKey is CNVQHNJOBCYPOV-KCSSXMTESA-N. The full InChI is InChI=1S/C31H23N7O3/c39-26-14-15-27(29(40)17-26)30-23(19-37(35-30)24-11-5-2-6-12-24)18-32-34-31(41)22-10-7-13-25(16-22)38-20-28(33-36-38)21-8-3-1-4-9-21/h1-20,39-40H,(H,34,41)/b32-18+.

What are the key properties of N-[(E)-[3-(2,4-dihydroxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide?

N-[(E)-[3-(2,4-dihydroxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide has a molecular weight of 541.57 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-(2,4-dihydroxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide is sourced from PubChem (CID 162654759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).