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

C21H14N6O2S2 — CID 134130095

IUPAC7-oxo-1-phenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide
SMILESO=C(N/N=C/c1ccc(-c2cccs2)s1)c1n[nH]c(=O)c2c1cnn2-c1ccccc1
InChIInChI=1S/C21H14N6O2S2/c28-20(25-22-11-14-8-9-17(31-14)16-7-4-10-30-16)18-15-12-23-27(13-5-2-1-3-6-13)19(15)21(29)26-24-18/h1-12H,(H,25,28)(H,26,29)/b22-11+
InChIKeyFXPPXTKWXLTHGH-SSDVNMTOSA-N
MW446.52 g/mol
LogP3.66
Rot. Bonds5

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

7-oxo-1-phenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide (PubChem CID 134130095) has the molecular formula C21H14N6O2S2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 7-oxo-1-phenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide.

Molecular Properties

Compound Name7-oxo-1-phenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide
PubChem CID134130095
Molecular FormulaC21H14N6O2S2
Molecular Weight446.52 g/mol
Exact Mass446.06
IUPAC Name7-oxo-1-phenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide
SMILESO=C(N/N=C/c1ccc(-c2cccs2)s1)c1n[nH]c(=O)c2c1cnn2-c1ccccc1
InChIInChI=1S/C21H14N6O2S2/c28-20(25-22-11-14-8-9-17(31-14)16-7-4-10-30-16)18-15-12-23-27(13-5-2-1-3-6-13)19(15)21(29)26-24-18/h1-12H,(H,25,28)(H,26,29)/b22-11+
InChIKeyFXPPXTKWXLTHGH-SSDVNMTOSA-N
XLogP3.66
TPSA105.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-1-phenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide?
The IUPAC name of 7-oxo-1-phenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide (CID 134130095) is 7-oxo-1-phenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide.
What is the SMILES notation for 7-oxo-1-phenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide?
The canonical SMILES for 7-oxo-1-phenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide is O=C(N/N=C/c1ccc(-c2cccs2)s1)c1n[nH]c(=O)c2c1cnn2-c1ccccc1.
What is the InChIKey of 7-oxo-1-phenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide?
The InChIKey is FXPPXTKWXLTHGH-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H14N6O2S2/c28-20(25-22-11-14-8-9-17(31-14)16-7-4-10-30-16)18-15-12-23-27(13-5-2-1-3-6-13)19(15)21(29)26-24-18/h1-12H,(H,25,28)(H,26,29)/b22-11+.
What are the key properties of 7-oxo-1-phenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide?
7-oxo-1-phenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide has a molecular weight of 446.52 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-1-phenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide is sourced from PubChem (CID 134130095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).