2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol

C20H23F3N4O — CID 170227299

About 2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol

2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 170227299) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

• Compound Name: 2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol
• PubChem CID: 170227299
• Molecular Formula: C20H23F3N4O
• Molecular Weight: 392.43 g/mol
• Exact Mass: 392.18
• IUPAC Name: 2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol
• SMILES: C/N=C(/c1cc(C)c(-c2ccc(C(F)(F)F)cc2O)nn1)C1CCCN(C)C1
• InChI: InChI=1S/C20H23F3N4O/c1-12-9-16(19(24-2)13-5-4-8-27(3)11-13)25-26-18(12)15-7-6-14(10-17(15)28)20(21,22)23/h6-7,9-10,13,28H,4-5,8,11H2,1-3H3/b24-19+
• InChIKey: QRAQKGXRLHKZAW-LYBHJNIJSA-N
• XLogP: 3.94
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.43
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol?

The IUPAC name of 2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 170227299) is 2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol.

What is the SMILES notation for 2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol?

The canonical SMILES for 2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol is C/N=C(/c1cc(C)c(-c2ccc(C(F)(F)F)cc2O)nn1)C1CCCN(C)C1.

What is the InChIKey of 2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol?

The InChIKey is QRAQKGXRLHKZAW-LYBHJNIJSA-N. The full InChI is InChI=1S/C20H23F3N4O/c1-12-9-16(19(24-2)13-5-4-8-27(3)11-13)25-26-18(12)15-7-6-14(10-17(15)28)20(21,22)23/h6-7,9-10,13,28H,4-5,8,11H2,1-3H3/b24-19+.

What are the key properties of 2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol?

2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 392.43 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 170227299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).