2-nitro-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide

C19H21N7O3 — CID 122324014

About 2-nitro-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide

2-nitro-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide (PubChem CID 122324014) has the molecular formula C19H21N7O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-nitro-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-nitro-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
• PubChem CID: 122324014
• Molecular Formula: C19H21N7O3
• Molecular Weight: 395.42 g/mol
• Exact Mass: 395.17
• IUPAC Name: 2-nitro-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
• SMILES: Cc1nn(-c2ccc(NCCNC(=O)c3ccccc3[N+](=O)[O-])nn2)c(C)c1C
• InChI: InChI=1S/C19H21N7O3/c1-12-13(2)24-25(14(12)3)18-9-8-17(22-23-18)20-10-11-21-19(27)15-6-4-5-7-16(15)26(28)29/h4-9H,10-11H2,1-3H3,(H,20,22)(H,21,27)
• InChIKey: DRDTUZRRXXCHAH-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.42
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-nitro-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide?

The IUPAC name of 2-nitro-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide (CID 122324014) is 2-nitro-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide.

What is the SMILES notation for 2-nitro-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide?

The canonical SMILES for 2-nitro-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide is Cc1nn(-c2ccc(NCCNC(=O)c3ccccc3[N+](=O)[O-])nn2)c(C)c1C.

What is the InChIKey of 2-nitro-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide?

The InChIKey is DRDTUZRRXXCHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3/c1-12-13(2)24-25(14(12)3)18-9-8-17(22-23-18)20-10-11-21-19(27)15-6-4-5-7-16(15)26(28)29/h4-9H,10-11H2,1-3H3,(H,20,22)(H,21,27).

What are the key properties of 2-nitro-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide?

2-nitro-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide has a molecular weight of 395.42 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-nitro-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide is sourced from PubChem (CID 122324014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).