methyl 2-cyano-7-phenyl-1,3-dihydroisoindole-5-carboxylate;4-(1-methylpyrazol-4-yl)-1-phenyl-5,7-dihydropyrrolo[3,4-d]pyridazine-6-carbonitrile

C34H28N8O2 — CID 146651366

About methyl 2-cyano-7-phenyl-1,3-dihydroisoindole-5-carboxylate;4-(1-methylpyrazol-4-yl)-1-phenyl-5,7-dihydropyrrolo[3,4-d]pyridazine-6-carbonitrile

methyl 2-cyano-7-phenyl-1,3-dihydroisoindole-5-carboxylate;4-(1-methylpyrazol-4-yl)-1-phenyl-5,7-dihydropyrrolo[3,4-d]pyridazine-6-carbonitrile (PubChem CID 146651366) has the molecular formula C34H28N8O2 and a molecular weight of 580.65 g/mol. Its IUPAC name is methyl 2-cyano-7-phenyl-1,3-dihydroisoindole-5-carboxylate;4-(1-methylpyrazol-4-yl)-1-phenyl-5,7-dihydropyrrolo[3,4-d]pyridazine-6-carbonitrile.

Molecular Properties

• Compound Name: methyl 2-cyano-7-phenyl-1,3-dihydroisoindole-5-carboxylate;4-(1-methylpyrazol-4-yl)-1-phenyl-5,7-dihydropyrrolo[3,4-d]pyridazine-6-carbonitrile
• PubChem CID: 146651366
• Molecular Formula: C34H28N8O2
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.23
• IUPAC Name: methyl 2-cyano-7-phenyl-1,3-dihydroisoindole-5-carboxylate;4-(1-methylpyrazol-4-yl)-1-phenyl-5,7-dihydropyrrolo[3,4-d]pyridazine-6-carbonitrile
• SMILES: COC(=O)c1cc2c(c(-c3ccccc3)c1)CN(C#N)C2.Cn1cc(-c2nnc(-c3ccccc3)c3c2CN(C#N)C3)cn1
• InChI: InChI=1S/C17H14N6.C17H14N2O2/c1-22-8-13(7-19-22)17-15-10-23(11-18)9-14(15)16(20-21-17)12-5-3-2-4-6-12;1-21-17(20)13-7-14-9-19(11-18)10-16(14)15(8-13)12-5-3-2-4-6-12/h2-8H,9-10H2,1H3;2-8H,9-10H2,1H3
• InChIKey: ALFKCTXTPTWSOT-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 123.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-7-phenyl-1,3-dihydroisoindole-5-carboxylate;4-(1-methylpyrazol-4-yl)-1-phenyl-5,7-dihydropyrrolo[3,4-d]pyridazine-6-carbonitrile?

The IUPAC name of methyl 2-cyano-7-phenyl-1,3-dihydroisoindole-5-carboxylate;4-(1-methylpyrazol-4-yl)-1-phenyl-5,7-dihydropyrrolo[3,4-d]pyridazine-6-carbonitrile (CID 146651366) is methyl 2-cyano-7-phenyl-1,3-dihydroisoindole-5-carboxylate;4-(1-methylpyrazol-4-yl)-1-phenyl-5,7-dihydropyrrolo[3,4-d]pyridazine-6-carbonitrile.

What is the SMILES notation for methyl 2-cyano-7-phenyl-1,3-dihydroisoindole-5-carboxylate;4-(1-methylpyrazol-4-yl)-1-phenyl-5,7-dihydropyrrolo[3,4-d]pyridazine-6-carbonitrile?

The canonical SMILES for methyl 2-cyano-7-phenyl-1,3-dihydroisoindole-5-carboxylate;4-(1-methylpyrazol-4-yl)-1-phenyl-5,7-dihydropyrrolo[3,4-d]pyridazine-6-carbonitrile is COC(=O)c1cc2c(c(-c3ccccc3)c1)CN(C#N)C2.Cn1cc(-c2nnc(-c3ccccc3)c3c2CN(C#N)C3)cn1.

What is the InChIKey of methyl 2-cyano-7-phenyl-1,3-dihydroisoindole-5-carboxylate;4-(1-methylpyrazol-4-yl)-1-phenyl-5,7-dihydropyrrolo[3,4-d]pyridazine-6-carbonitrile?

The InChIKey is ALFKCTXTPTWSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6.C17H14N2O2/c1-22-8-13(7-19-22)17-15-10-23(11-18)9-14(15)16(20-21-17)12-5-3-2-4-6-12;1-21-17(20)13-7-14-9-19(11-18)10-16(14)15(8-13)12-5-3-2-4-6-12/h2-8H,9-10H2,1H3;2-8H,9-10H2,1H3.

What are the key properties of methyl 2-cyano-7-phenyl-1,3-dihydroisoindole-5-carboxylate;4-(1-methylpyrazol-4-yl)-1-phenyl-5,7-dihydropyrrolo[3,4-d]pyridazine-6-carbonitrile?

methyl 2-cyano-7-phenyl-1,3-dihydroisoindole-5-carboxylate;4-(1-methylpyrazol-4-yl)-1-phenyl-5,7-dihydropyrrolo[3,4-d]pyridazine-6-carbonitrile has a molecular weight of 580.65 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-cyano-7-phenyl-1,3-dihydroisoindole-5-carboxylate;4-(1-methylpyrazol-4-yl)-1-phenyl-5,7-dihydropyrrolo[3,4-d]pyridazine-6-carbonitrile is sourced from PubChem (CID 146651366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).