6-[(E)-[2-(2,4-dimethylphenyl)-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

C27H22N4O3 — CID 135716578

About 6-[(E)-[2-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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 135716578) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 6-[(E)-[2-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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: 135716578
• Molecular Formula: C27H22N4O3
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.17
• IUPAC Name: 6-[(E)-[2-(2,4-dimethylphenyl)-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: Cc1ccc(-n2[nH]c(C)c(/C=N/N3C(=O)c4ccc5c6c(ccc(c46)C3=O)CC5)c2=O)c(C)c1
• InChI: InChI=1S/C27H22N4O3/c1-14-4-11-22(15(2)12-14)30-27(34)21(16(3)29-30)13-28-31-25(32)19-9-7-17-5-6-18-8-10-20(26(31)33)24(19)23(17)18/h4,7-13,29H,5-6H2,1-3H3/b28-13+
• InChIKey: GORTWPBDFHTOKC-XODNFHPESA-N
• XLogP: 3.97
• TPSA: 87.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-[2-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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 135716578) is 6-[(E)-[2-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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 Cc1ccc(-n2[nH]c(C)c(/C=N/N3C(=O)c4ccc5c6c(ccc(c46)C3=O)CC5)c2=O)c(C)c1.

What is the InChIKey of 6-[(E)-[2-(2,4-dimethylphenyl)-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 GORTWPBDFHTOKC-XODNFHPESA-N. The full InChI is InChI=1S/C27H22N4O3/c1-14-4-11-22(15(2)12-14)30-27(34)21(16(3)29-30)13-28-31-25(32)19-9-7-17-5-6-18-8-10-20(26(31)33)24(19)23(17)18/h4,7-13,29H,5-6H2,1-3H3/b28-13+.

What are the key properties of 6-[(E)-[2-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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 450.50 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-[2-(2,4-dimethylphenyl)-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 135716578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).