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

C11H8N6O2S — CID 134130717

IUPAC7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-1,6-dihydropyrazolo[4,5-d]pyridazine-4-carboxamide
SMILESO=C(N/N=C/c1cccs1)c1n[nH]c(=O)c2[nH]ncc12
InChIInChI=1S/C11H8N6O2S/c18-10(16-12-4-6-2-1-3-20-6)9-7-5-13-14-8(7)11(19)17-15-9/h1-5H,(H,13,14)(H,16,18)(H,17,19)/b12-4+
InChIKeyJOVQLUJAERVITI-UUILKARUSA-N
MW288.29 g/mol
LogP0.47
Rot. Bonds3

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

7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-1,6-dihydropyrazolo[4,5-d]pyridazine-4-carboxamide (PubChem CID 134130717) has the molecular formula C11H8N6O2S and a molecular weight of 288.29 g/mol. Its IUPAC name is 7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-1,6-dihydropyrazolo[4,5-d]pyridazine-4-carboxamide.

Molecular Properties

Compound Name7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-1,6-dihydropyrazolo[4,5-d]pyridazine-4-carboxamide
PubChem CID134130717
Molecular FormulaC11H8N6O2S
Molecular Weight288.29 g/mol
Exact Mass288.04
IUPAC Name7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-1,6-dihydropyrazolo[4,5-d]pyridazine-4-carboxamide
SMILESO=C(N/N=C/c1cccs1)c1n[nH]c(=O)c2[nH]ncc12
InChIInChI=1S/C11H8N6O2S/c18-10(16-12-4-6-2-1-3-20-6)9-7-5-13-14-8(7)11(19)17-15-9/h1-5H,(H,13,14)(H,16,18)(H,17,19)/b12-4+
InChIKeyJOVQLUJAERVITI-UUILKARUSA-N
XLogP0.47
TPSA115.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-N-[(E)-thiophen-2-ylmethylideneamino]-1,6-dihydropyrazolo[4,5-d]pyridazine-4-carboxamide?
The IUPAC name of 7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-1,6-dihydropyrazolo[4,5-d]pyridazine-4-carboxamide (CID 134130717) is 7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-1,6-dihydropyrazolo[4,5-d]pyridazine-4-carboxamide.
What is the SMILES notation for 7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-1,6-dihydropyrazolo[4,5-d]pyridazine-4-carboxamide?
The canonical SMILES for 7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-1,6-dihydropyrazolo[4,5-d]pyridazine-4-carboxamide is O=C(N/N=C/c1cccs1)c1n[nH]c(=O)c2[nH]ncc12.
What is the InChIKey of 7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-1,6-dihydropyrazolo[4,5-d]pyridazine-4-carboxamide?
The InChIKey is JOVQLUJAERVITI-UUILKARUSA-N. The full InChI is InChI=1S/C11H8N6O2S/c18-10(16-12-4-6-2-1-3-20-6)9-7-5-13-14-8(7)11(19)17-15-9/h1-5H,(H,13,14)(H,16,18)(H,17,19)/b12-4+.
What are the key properties of 7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-1,6-dihydropyrazolo[4,5-d]pyridazine-4-carboxamide?
7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-1,6-dihydropyrazolo[4,5-d]pyridazine-4-carboxamide has a molecular weight of 288.29 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-1,6-dihydropyrazolo[4,5-d]pyridazine-4-carboxamide is sourced from PubChem (CID 134130717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).