6-[(E)-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione

C25H17IN4O3 — CID 135614637

About 6-[(E)-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione

6-[(E)-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione (PubChem CID 135614637) has the molecular formula C25H17IN4O3 and a molecular weight of 548.34 g/mol. Its IUPAC name is 6-[(E)-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione.

Molecular Properties

• Compound Name: 6-[(E)-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
• PubChem CID: 135614637
• Molecular Formula: C25H17IN4O3
• Molecular Weight: 548.34 g/mol
• Exact Mass: 548.03
• IUPAC Name: 6-[(E)-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
• SMILES: Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1/C=N/N1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3
• InChI: InChI=1S/C25H17IN4O3/c1-13-20(25(33)29(28-13)17-8-6-16(26)7-9-17)12-27-30-23(31)18-10-4-14-2-3-15-5-11-19(24(30)32)22(18)21(14)15/h4-12,28H,2-3H2,1H3/b27-12+
• InChIKey: GFAJUUFXEBBGSJ-KKMKTNMSSA-N
• XLogP: 3.96
• TPSA: 87.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.34
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?

The IUPAC name of 6-[(E)-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione (CID 135614637) is 6-[(E)-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione.

What is the SMILES notation for 6-[(E)-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?

The canonical SMILES for 6-[(E)-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione is Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1/C=N/N1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3.

What is the InChIKey of 6-[(E)-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?

The InChIKey is GFAJUUFXEBBGSJ-KKMKTNMSSA-N. The full InChI is InChI=1S/C25H17IN4O3/c1-13-20(25(33)29(28-13)17-8-6-16(26)7-9-17)12-27-30-23(31)18-10-4-14-2-3-15-5-11-19(24(30)32)22(18)21(14)15/h4-12,28H,2-3H2,1H3/b27-12+.

What are the key properties of 6-[(E)-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?

6-[(E)-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione has a molecular weight of 548.34 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione is sourced from PubChem (CID 135614637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).