methyl 2-(4-methylphenyl)-3-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate

C23H27N3O3S — CID 142223411

About methyl 2-(4-methylphenyl)-3-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate

methyl 2-(4-methylphenyl)-3-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate (PubChem CID 142223411) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)-3-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(4-methylphenyl)-3-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate
• PubChem CID: 142223411
• Molecular Formula: C23H27N3O3S
• Molecular Weight: 425.55 g/mol
• Exact Mass: 425.18
• IUPAC Name: methyl 2-(4-methylphenyl)-3-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate
• SMILES: C=C(/N=C(\C=C/C)c1c(-c2ccc(C)cc2)c(=O)n2n1C(C(=O)OC)CCC2)SC
• InChI: InChI=1S/C23H27N3O3S/c1-6-8-18(24-16(3)30-5)21-20(17-12-10-15(2)11-13-17)22(27)25-14-7-9-19(26(21)25)23(28)29-4/h6,8,10-13,19H,3,7,9,14H2,1-2,4-5H3/b8-6-,24-18+
• InChIKey: NMPHDHQCAGKSSE-YNEFOGSUSA-N
• XLogP: 4.33
• TPSA: 65.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenyl)-3-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate?

The IUPAC name of methyl 2-(4-methylphenyl)-3-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate (CID 142223411) is methyl 2-(4-methylphenyl)-3-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate.

What is the SMILES notation for methyl 2-(4-methylphenyl)-3-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate?

The canonical SMILES for methyl 2-(4-methylphenyl)-3-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate is C=C(/N=C(\C=C/C)c1c(-c2ccc(C)cc2)c(=O)n2n1C(C(=O)OC)CCC2)SC.

What is the InChIKey of methyl 2-(4-methylphenyl)-3-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate?

The InChIKey is NMPHDHQCAGKSSE-YNEFOGSUSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-6-8-18(24-16(3)30-5)21-20(17-12-10-15(2)11-13-17)22(27)25-14-7-9-19(26(21)25)23(28)29-4/h6,8,10-13,19H,3,7,9,14H2,1-2,4-5H3/b8-6-,24-18+.

What are the key properties of methyl 2-(4-methylphenyl)-3-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate?

methyl 2-(4-methylphenyl)-3-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate has a molecular weight of 425.55 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(4-methylphenyl)-3-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate is sourced from PubChem (CID 142223411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).