5-[5-[(1Z)-buta-1,3-dienyl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-amine

C22H26F2N6O2 — CID 129253136

About 5-[5-[(1Z)-buta-1,3-dienyl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-amine

5-[5-[(1Z)-buta-1,3-dienyl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-amine (PubChem CID 129253136) has the molecular formula C22H26F2N6O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 5-[5-[(1Z)-buta-1,3-dienyl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 5-[5-[(1Z)-buta-1,3-dienyl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-amine
• PubChem CID: 129253136
• Molecular Formula: C22H26F2N6O2
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.21
• IUPAC Name: 5-[5-[(1Z)-buta-1,3-dienyl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-amine
• SMILES: C=C/C=C\c1c(C)c(-c2nc(N)n(CCOC)n2)nn1Cc1c(F)cc(OCC)cc1F
• InChI: InChI=1S/C22H26F2N6O2/c1-5-7-8-19-14(3)20(21-26-22(25)29(28-21)9-10-31-4)27-30(19)13-16-17(23)11-15(32-6-2)12-18(16)24/h5,7-8,11-12H,1,6,9-10,13H2,2-4H3,(H2,25,26,28)/b8-7-
• InChIKey: ZMNYSJOUKKBQNM-FPLPWBNLSA-N
• XLogP: 3.60
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1Z)-buta-1,3-dienyl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-amine?

The IUPAC name of 5-[5-[(1Z)-buta-1,3-dienyl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-amine (CID 129253136) is 5-[5-[(1Z)-buta-1,3-dienyl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-amine.

What is the SMILES notation for 5-[5-[(1Z)-buta-1,3-dienyl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-amine?

The canonical SMILES for 5-[5-[(1Z)-buta-1,3-dienyl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-amine is C=C/C=C\c1c(C)c(-c2nc(N)n(CCOC)n2)nn1Cc1c(F)cc(OCC)cc1F.

What is the InChIKey of 5-[5-[(1Z)-buta-1,3-dienyl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-amine?

The InChIKey is ZMNYSJOUKKBQNM-FPLPWBNLSA-N. The full InChI is InChI=1S/C22H26F2N6O2/c1-5-7-8-19-14(3)20(21-26-22(25)29(28-21)9-10-31-4)27-30(19)13-16-17(23)11-15(32-6-2)12-18(16)24/h5,7-8,11-12H,1,6,9-10,13H2,2-4H3,(H2,25,26,28)/b8-7-.

What are the key properties of 5-[5-[(1Z)-buta-1,3-dienyl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-amine?

5-[5-[(1Z)-buta-1,3-dienyl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-amine has a molecular weight of 444.49 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(1Z)-buta-1,3-dienyl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 129253136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).