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

C23H16N6O2S — CID 134130077

IUPAC7-oxo-1,6-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide
SMILESO=C(N/N=C/c1cccs1)c1nn(-c2ccccc2)c(=O)c2c1cnn2-c1ccccc1
InChIInChI=1S/C23H16N6O2S/c30-22(26-24-14-18-12-7-13-32-18)20-19-15-25-28(16-8-3-1-4-9-16)21(19)23(31)29(27-20)17-10-5-2-6-11-17/h1-15H,(H,26,30)/b24-14+
InChIKeyBTUHYJYUTCCZTA-ZVHZXABRSA-N
MW440.49 g/mol
LogP3.40
Rot. Bonds5

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

7-oxo-1,6-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide (PubChem CID 134130077) has the molecular formula C23H16N6O2S and a molecular weight of 440.49 g/mol. Its IUPAC name is 7-oxo-1,6-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide.

Molecular Properties

Compound Name7-oxo-1,6-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide
PubChem CID134130077
Molecular FormulaC23H16N6O2S
Molecular Weight440.49 g/mol
Exact Mass440.11
IUPAC Name7-oxo-1,6-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide
SMILESO=C(N/N=C/c1cccs1)c1nn(-c2ccccc2)c(=O)c2c1cnn2-c1ccccc1
InChIInChI=1S/C23H16N6O2S/c30-22(26-24-14-18-12-7-13-32-18)20-19-15-25-28(16-8-3-1-4-9-16)21(19)23(31)29(27-20)17-10-5-2-6-11-17/h1-15H,(H,26,30)/b24-14+
InChIKeyBTUHYJYUTCCZTA-ZVHZXABRSA-N
XLogP3.40
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
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-1,6-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide?
The IUPAC name of 7-oxo-1,6-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide (CID 134130077) is 7-oxo-1,6-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide.
What is the SMILES notation for 7-oxo-1,6-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide?
The canonical SMILES for 7-oxo-1,6-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide is O=C(N/N=C/c1cccs1)c1nn(-c2ccccc2)c(=O)c2c1cnn2-c1ccccc1.
What is the InChIKey of 7-oxo-1,6-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide?
The InChIKey is BTUHYJYUTCCZTA-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H16N6O2S/c30-22(26-24-14-18-12-7-13-32-18)20-19-15-25-28(16-8-3-1-4-9-16)21(19)23(31)29(27-20)17-10-5-2-6-11-17/h1-15H,(H,26,30)/b24-14+.
What are the key properties of 7-oxo-1,6-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide?
7-oxo-1,6-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide has a molecular weight of 440.49 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-1,6-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide is sourced from PubChem (CID 134130077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).