5-methyl-2-(4-nitrophenyl)-4-[2-[4-[3-(3-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyliminomethyl]-1H-pyrazol-3-one

C26H27N7O6 — CID 3648542

About 5-methyl-2-(4-nitrophenyl)-4-[2-[4-[3-(3-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyliminomethyl]-1H-pyrazol-3-one

5-methyl-2-(4-nitrophenyl)-4-[2-[4-[3-(3-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyliminomethyl]-1H-pyrazol-3-one (PubChem CID 3648542) has the molecular formula C26H27N7O6 and a molecular weight of 533.55 g/mol. Its IUPAC name is 5-methyl-2-(4-nitrophenyl)-4-[2-[4-[3-(3-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyliminomethyl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 5-methyl-2-(4-nitrophenyl)-4-[2-[4-[3-(3-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyliminomethyl]-1H-pyrazol-3-one
• PubChem CID: 3648542
• Molecular Formula: C26H27N7O6
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.20
• IUPAC Name: 5-methyl-2-(4-nitrophenyl)-4-[2-[4-[3-(3-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyliminomethyl]-1H-pyrazol-3-one
• SMILES: Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCN1CCN(C(=O)C=Cc2cccc([N+](=O)[O-])c2)CC1
• InChI: InChI=1S/C26H27N7O6/c1-19-24(26(35)31(28-19)21-6-8-22(9-7-21)32(36)37)18-27-11-12-29-13-15-30(16-14-29)25(34)10-5-20-3-2-4-23(17-20)33(38)39/h2-10,17-18,28H,11-16H2,1H3/b10-5?,27-18+
• InChIKey: JTKIHPSWWQMBIS-RFIINPFGSA-N
• XLogP: 2.57
• TPSA: 159.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-nitrophenyl)-4-[2-[4-[3-(3-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyliminomethyl]-1H-pyrazol-3-one?

The IUPAC name of 5-methyl-2-(4-nitrophenyl)-4-[2-[4-[3-(3-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyliminomethyl]-1H-pyrazol-3-one (CID 3648542) is 5-methyl-2-(4-nitrophenyl)-4-[2-[4-[3-(3-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyliminomethyl]-1H-pyrazol-3-one.

What is the SMILES notation for 5-methyl-2-(4-nitrophenyl)-4-[2-[4-[3-(3-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyliminomethyl]-1H-pyrazol-3-one?

The canonical SMILES for 5-methyl-2-(4-nitrophenyl)-4-[2-[4-[3-(3-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyliminomethyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCN1CCN(C(=O)C=Cc2cccc([N+](=O)[O-])c2)CC1.

What is the InChIKey of 5-methyl-2-(4-nitrophenyl)-4-[2-[4-[3-(3-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyliminomethyl]-1H-pyrazol-3-one?

The InChIKey is JTKIHPSWWQMBIS-RFIINPFGSA-N. The full InChI is InChI=1S/C26H27N7O6/c1-19-24(26(35)31(28-19)21-6-8-22(9-7-21)32(36)37)18-27-11-12-29-13-15-30(16-14-29)25(34)10-5-20-3-2-4-23(17-20)33(38)39/h2-10,17-18,28H,11-16H2,1H3/b10-5?,27-18+.

What are the key properties of 5-methyl-2-(4-nitrophenyl)-4-[2-[4-[3-(3-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyliminomethyl]-1H-pyrazol-3-one?

5-methyl-2-(4-nitrophenyl)-4-[2-[4-[3-(3-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyliminomethyl]-1H-pyrazol-3-one has a molecular weight of 533.55 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-(4-nitrophenyl)-4-[2-[4-[3-(3-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyliminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 3648542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).