2,4-dichloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C27H22Cl2N4O3 — CID 74638609

About 2,4-dichloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

2,4-dichloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 74638609) has the molecular formula C27H22Cl2N4O3 and a molecular weight of 521.40 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 74638609
• Molecular Formula: C27H22Cl2N4O3
• Molecular Weight: 521.40 g/mol
• Exact Mass: 520.11
• IUPAC Name: 2,4-dichloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: Cc1c(NC(=O)C(=Cc2ccccc2)NC(=O)c2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C27H22Cl2N4O3/c1-17-24(27(36)33(32(17)2)20-11-7-4-8-12-20)31-26(35)23(15-18-9-5-3-6-10-18)30-25(34)21-14-13-19(28)16-22(21)29/h3-16H,1-2H3,(H,30,34)(H,31,35)
• InChIKey: GTZUYCDTISCJTN-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 85.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.40
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 74638609) is 2,4-dichloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is Cc1c(NC(=O)C(=Cc2ccccc2)NC(=O)c2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 2,4-dichloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is GTZUYCDTISCJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O3/c1-17-24(27(36)33(32(17)2)20-11-7-4-8-12-20)31-26(35)23(15-18-9-5-3-6-10-18)30-25(34)21-14-13-19(28)16-22(21)29/h3-16H,1-2H3,(H,30,34)(H,31,35).

What are the key properties of 2,4-dichloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

2,4-dichloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 521.40 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 74638609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).