7-oxo-1,6-diphenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide

C27H18N6O2S2 — CID 134130742

About 7-oxo-1,6-diphenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide

7-oxo-1,6-diphenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide (PubChem CID 134130742) has the molecular formula C27H18N6O2S2 and a molecular weight of 522.62 g/mol. Its IUPAC name is 7-oxo-1,6-diphenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 7-oxo-1,6-diphenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide
• PubChem CID: 134130742
• Molecular Formula: C27H18N6O2S2
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.09
• IUPAC Name: 7-oxo-1,6-diphenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide
• SMILES: O=C(N/N=C/c1ccc(-c2cccs2)s1)c1nn(-c2ccccc2)c(=O)c2c1cnn2-c1ccccc1
• InChI: InChI=1S/C27H18N6O2S2/c34-26(30-28-16-20-13-14-23(37-20)22-12-7-15-36-22)24-21-17-29-32(18-8-3-1-4-9-18)25(21)27(35)33(31-24)19-10-5-2-6-11-19/h1-17H,(H,30,34)/b28-16+
• InChIKey: LXJAMPXFNUCWBX-LQKURTRISA-N
• XLogP: 5.13
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
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 7-oxo-1,6-diphenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide?

The IUPAC name of 7-oxo-1,6-diphenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide (CID 134130742) is 7-oxo-1,6-diphenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide.

What is the SMILES notation for 7-oxo-1,6-diphenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide?

The canonical SMILES for 7-oxo-1,6-diphenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide is O=C(N/N=C/c1ccc(-c2cccs2)s1)c1nn(-c2ccccc2)c(=O)c2c1cnn2-c1ccccc1.

What is the InChIKey of 7-oxo-1,6-diphenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide?

The InChIKey is LXJAMPXFNUCWBX-LQKURTRISA-N. The full InChI is InChI=1S/C27H18N6O2S2/c34-26(30-28-16-20-13-14-23(37-20)22-12-7-15-36-22)24-21-17-29-32(18-8-3-1-4-9-18)25(21)27(35)33(31-24)19-10-5-2-6-11-19/h1-17H,(H,30,34)/b28-16+.

What are the key properties of 7-oxo-1,6-diphenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide?

7-oxo-1,6-diphenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide has a molecular weight of 522.62 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-oxo-1,6-diphenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide is sourced from PubChem (CID 134130742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).