2,4-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide

C27H21Cl3N4O3 — CID 4096397

About 2,4-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide

2,4-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 4096397) has the molecular formula C27H21Cl3N4O3 and a molecular weight of 555.85 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 4096397
• Molecular Formula: C27H21Cl3N4O3
• Molecular Weight: 555.85 g/mol
• Exact Mass: 554.07
• IUPAC Name: 2,4-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(NCCO)C(=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H21Cl3N4O3/c28-19-8-6-17(7-9-19)25-18(16-34(33-25)21-4-2-1-3-5-21)14-24(27(37)31-12-13-35)32-26(36)22-11-10-20(29)15-23(22)30/h1-11,14-16,35H,12-13H2,(H,31,37)(H,32,36)
• InChIKey: UWBWCRDEXCWWLK-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.85
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
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-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 4096397) is 2,4-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide is O=C(NCCO)C(=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC(=O)c1ccc(Cl)cc1Cl.

What is the InChIKey of 2,4-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is UWBWCRDEXCWWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl3N4O3/c28-19-8-6-17(7-9-19)25-18(16-34(33-25)21-4-2-1-3-5-21)14-24(27(37)31-12-13-35)32-26(36)22-11-10-20(29)15-23(22)30/h1-11,14-16,35H,12-13H2,(H,31,37)(H,32,36).

What are the key properties of 2,4-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?

2,4-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 555.85 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 4096397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).