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

C17H11ClN6O2S — CID 134130241

IUPAC1-(4-chlorophenyl)-7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide
SMILESO=C(N/N=C/c1cccs1)c1n[nH]c(=O)c2c1cnn2-c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN6O2S/c18-10-3-5-11(6-4-10)24-15-13(9-20-24)14(21-23-17(15)26)16(25)22-19-8-12-2-1-7-27-12/h1-9H,(H,22,25)(H,23,26)/b19-8+
InChIKeyXUKYRVDWCFZQGT-UFWORHAWSA-N
MW398.84 g/mol
LogP2.59
Rot. Bonds4

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

1-(4-chlorophenyl)-7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide (PubChem CID 134130241) has the molecular formula C17H11ClN6O2S and a molecular weight of 398.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide
PubChem CID134130241
Molecular FormulaC17H11ClN6O2S
Molecular Weight398.84 g/mol
Exact Mass398.04
IUPAC Name1-(4-chlorophenyl)-7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide
SMILESO=C(N/N=C/c1cccs1)c1n[nH]c(=O)c2c1cnn2-c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN6O2S/c18-10-3-5-11(6-4-10)24-15-13(9-20-24)14(21-23-17(15)26)16(25)22-19-8-12-2-1-7-27-12/h1-9H,(H,22,25)(H,23,26)/b19-8+
InChIKeyXUKYRVDWCFZQGT-UFWORHAWSA-N
XLogP2.59
TPSA105.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 6892947
N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 6893134
7-oxo-1-phenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide
CID 134130095
2-[(4-Chloro-phenyl)-(2-thiophen-2-yl-acetyl)-amino]-N-cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-acetamide
CID 3191223
N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 6893195
2-chloro-N-[(E)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 6901676
4-chloro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 6904559
7-oxo-1,6-diphenyl-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide
CID 134130742
7-oxo-1,6-diphenyl-N-[(E)-thiophen-2-ylmethylideneamino]pyrazolo[4,5-d]pyridazine-4-carboxamide
CID 134130077
7-oxo-1-phenyl-N-[(E)-thiophen-2-ylmethylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide
CID 134130339
1,6-Bis(4-chlorophenyl)-7-oxopyrazolo[4,5-d]pyridazine-4-carbohydrazide
CID 134130344
6-(4-Chlorophenyl)-7-oxo-1-phenylpyrazolo[4,5-d]pyridazine-4-carbohydrazide
CID 134130350

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide (CID 134130241) is 1-(4-chlorophenyl)-7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide is O=C(N/N=C/c1cccs1)c1n[nH]c(=O)c2c1cnn2-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide?
The InChIKey is XUKYRVDWCFZQGT-UFWORHAWSA-N. The full InChI is InChI=1S/C17H11ClN6O2S/c18-10-3-5-11(6-4-10)24-15-13(9-20-24)14(21-23-17(15)26)16(25)22-19-8-12-2-1-7-27-12/h1-9H,(H,22,25)(H,23,26)/b19-8+.
What are the key properties of 1-(4-chlorophenyl)-7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide?
1-(4-chlorophenyl)-7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide has a molecular weight of 398.84 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-7-oxo-N-[(E)-thiophen-2-ylmethylideneamino]-6H-pyrazolo[4,5-d]pyridazine-4-carboxamide is sourced from PubChem (CID 134130241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).