2-(dimethylamino)ethyl 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carboxylate

C31H27N5O4 — CID 19932579

About 2-(dimethylamino)ethyl 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carboxylate

2-(dimethylamino)ethyl 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carboxylate (PubChem CID 19932579) has the molecular formula C31H27N5O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carboxylate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carboxylate
• PubChem CID: 19932579
• Molecular Formula: C31H27N5O4
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.21
• IUPAC Name: 2-(dimethylamino)ethyl 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carboxylate
• SMILES: CN(C)CCOC(=O)c1ccc2c(c1)-c1c(c(C(=O)C(C#N)C(=O)Nc3ccccc3)nn1-c1ccccc1)C2
• InChI: InChI=1S/C31H27N5O4/c1-35(2)15-16-40-31(39)21-14-13-20-17-25-27(29(37)26(19-32)30(38)33-22-9-5-3-6-10-22)34-36(28(25)24(20)18-21)23-11-7-4-8-12-23/h3-14,18,26H,15-17H2,1-2H3,(H,33,38)
• InChIKey: WGMWFYQIOKSGJO-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 117.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carboxylate?

The IUPAC name of 2-(dimethylamino)ethyl 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carboxylate (CID 19932579) is 2-(dimethylamino)ethyl 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carboxylate.

What is the SMILES notation for 2-(dimethylamino)ethyl 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carboxylate?

The canonical SMILES for 2-(dimethylamino)ethyl 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carboxylate is CN(C)CCOC(=O)c1ccc2c(c1)-c1c(c(C(=O)C(C#N)C(=O)Nc3ccccc3)nn1-c1ccccc1)C2.

What is the InChIKey of 2-(dimethylamino)ethyl 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carboxylate?

The InChIKey is WGMWFYQIOKSGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O4/c1-35(2)15-16-40-31(39)21-14-13-20-17-25-27(29(37)26(19-32)30(38)33-22-9-5-3-6-10-22)34-36(28(25)24(20)18-21)23-11-7-4-8-12-23/h3-14,18,26H,15-17H2,1-2H3,(H,33,38).

What are the key properties of 2-(dimethylamino)ethyl 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carboxylate?

2-(dimethylamino)ethyl 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carboxylate has a molecular weight of 533.59 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carboxylate is sourced from PubChem (CID 19932579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).