N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide

C26H16Cl2N4O3 — CID 21249356

About N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide

N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide (PubChem CID 21249356) has the molecular formula C26H16Cl2N4O3 and a molecular weight of 503.35 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide
• PubChem CID: 21249356
• Molecular Formula: C26H16Cl2N4O3
• Molecular Weight: 503.35 g/mol
• Exact Mass: 502.06
• IUPAC Name: N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide
• SMILES: N#CC(C(=O)Nc1cccc(Cl)c1)C(=O)c1nn(-c2ccccc2)c2c1COc1ccc(Cl)cc1-2
• InChI: InChI=1S/C26H16Cl2N4O3/c27-15-5-4-6-17(11-15)30-26(34)20(13-29)25(33)23-21-14-35-22-10-9-16(28)12-19(22)24(21)32(31-23)18-7-2-1-3-8-18/h1-12,20H,14H2,(H,30,34)
• InChIKey: OILWYHBIGKKTGS-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 97.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.35
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide?

The IUPAC name of N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide (CID 21249356) is N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide.

What is the SMILES notation for N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide?

The canonical SMILES for N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide is N#CC(C(=O)Nc1cccc(Cl)c1)C(=O)c1nn(-c2ccccc2)c2c1COc1ccc(Cl)cc1-2.

What is the InChIKey of N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide?

The InChIKey is OILWYHBIGKKTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2N4O3/c27-15-5-4-6-17(11-15)30-26(34)20(13-29)25(33)23-21-14-35-22-10-9-16(28)12-19(22)24(21)32(31-23)18-7-2-1-3-8-18/h1-12,20H,14H2,(H,30,34).

What are the key properties of N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide?

N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide has a molecular weight of 503.35 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-3-(8-chloro-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl)-2-cyano-3-oxopropanamide is sourced from PubChem (CID 21249356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).