(E)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

C21H21N7O3 — CID 121113923

About (E)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 121113923) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is (E)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
• PubChem CID: 121113923
• Molecular Formula: C21H21N7O3
• Molecular Weight: 419.45 g/mol
• Exact Mass: 419.17
• IUPAC Name: (E)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
• SMILES: Cc1nccn1-c1ccc(N2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)nn1
• InChI: InChI=1S/C21H21N7O3/c1-16-22-10-11-27(16)20-8-7-19(23-24-20)25-12-14-26(15-13-25)21(29)9-4-17-2-5-18(6-3-17)28(30)31/h2-11H,12-15H2,1H3/b9-4+
• InChIKey: IQGBPVZRJFXJEW-RUDMXATFSA-N
• XLogP: 2.24
• TPSA: 110.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.45
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 (E)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 121113923) is (E)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is Cc1nccn1-c1ccc(N2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)nn1.

What is the InChIKey of (E)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?

The InChIKey is IQGBPVZRJFXJEW-RUDMXATFSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-16-22-10-11-27(16)20-8-7-19(23-24-20)25-12-14-26(15-13-25)21(29)9-4-17-2-5-18(6-3-17)28(30)31/h2-11H,12-15H2,1H3/b9-4+.

What are the key properties of (E)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?

(E)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 419.45 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 121113923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).