4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile

C30H24Cl2N6O2 — CID 23588228

About 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile

4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (PubChem CID 23588228) has the molecular formula C30H24Cl2N6O2 and a molecular weight of 571.47 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
• PubChem CID: 23588228
• Molecular Formula: C30H24Cl2N6O2
• Molecular Weight: 571.47 g/mol
• Exact Mass: 570.13
• IUPAC Name: 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
• SMILES: CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(Cc1cn[nH]c1-c1ccccc1)CC2c1ccc(C#N)cc1
• InChI: InChI=1S/C30H24Cl2N6O2/c1-36-29(40)38(25-12-23(31)11-24(32)13-25)28(39)30(36)18-37(17-26(30)20-9-7-19(14-33)8-10-20)16-22-15-34-35-27(22)21-5-3-2-4-6-21/h2-13,15,26H,16-18H2,1H3,(H,34,35)
• InChIKey: YRKCHOZRPMLPDC-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 96.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.47
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

The IUPAC name of 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (CID 23588228) is 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(Cc1cn[nH]c1-c1ccccc1)CC2c1ccc(C#N)cc1.

What is the InChIKey of 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

The InChIKey is YRKCHOZRPMLPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N6O2/c1-36-29(40)38(25-12-23(31)11-24(32)13-25)28(39)30(36)18-37(17-26(30)20-9-7-19(14-33)8-10-20)16-22-15-34-35-27(22)21-5-3-2-4-6-21/h2-13,15,26H,16-18H2,1H3,(H,34,35).

What are the key properties of 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile has a molecular weight of 571.47 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is sourced from PubChem (CID 23588228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).