2,4-dichloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide

C24H24Cl2N7O5P — CID 3256523

About 2,4-dichloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide

2,4-dichloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide (PubChem CID 3256523) has the molecular formula C24H24Cl2N7O5P and a molecular weight of 592.38 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide
• PubChem CID: 3256523
• Molecular Formula: C24H24Cl2N7O5P
• Molecular Weight: 592.38 g/mol
• Exact Mass: 591.10
• IUPAC Name: 2,4-dichloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide
• SMILES: Cc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2Cl)c1P(=O)(Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1
• InChI: InChI=1S/C24H24Cl2N7O5P/c1-16-22(23(32(29-16)10-2-9-27)28-24(34)20-8-3-17(25)15-21(20)26)39(37,31-11-13-38-14-12-31)30-18-4-6-19(7-5-18)33(35)36/h3-8,15H,2,10-14H2,1H3,(H,28,34)(H,30,37)
• InChIKey: WRAKMRLCVVYPCQ-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 155.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.38
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide (CID 3256523) is 2,4-dichloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide is Cc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2Cl)c1P(=O)(Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1.

What is the InChIKey of 2,4-dichloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide?

The InChIKey is WRAKMRLCVVYPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N7O5P/c1-16-22(23(32(29-16)10-2-9-27)28-24(34)20-8-3-17(25)15-21(20)26)39(37,31-11-13-38-14-12-31)30-18-4-6-19(7-5-18)33(35)36/h3-8,15H,2,10-14H2,1H3,(H,28,34)(H,30,37).

What are the key properties of 2,4-dichloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide?

2,4-dichloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide has a molecular weight of 592.38 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide is sourced from PubChem (CID 3256523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).