ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C23H39F3N4O — CID 171492768

About ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171492768) has the molecular formula C23H39F3N4O and a molecular weight of 444.59 g/mol. Its IUPAC name is ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• PubChem CID: 171492768
• Molecular Formula: C23H39F3N4O
• Molecular Weight: 444.59 g/mol
• Exact Mass: 444.31
• IUPAC Name: ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• SMILES: C=C(CCN(CC)C1CCc2c1n[nH]c(=O)c2C(F)(F)F)N(CC)CCCCC.CC
• InChI: InChI=1S/C21H33F3N4O.C2H6/c1-5-8-9-13-27(6-2)15(4)12-14-28(7-3)17-11-10-16-18(21(22,23)24)20(29)26-25-19(16)17;1-2/h17H,4-14H2,1-3H3,(H,26,29);1-2H3
• InChIKey: QNGYJNKBVRZAPQ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.59
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The IUPAC name of ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171492768) is ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

What is the SMILES notation for ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The canonical SMILES for ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is C=C(CCN(CC)C1CCc2c1n[nH]c(=O)c2C(F)(F)F)N(CC)CCCCC.CC.

What is the InChIKey of ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The InChIKey is QNGYJNKBVRZAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O.C2H6/c1-5-8-9-13-27(6-2)15(4)12-14-28(7-3)17-11-10-16-18(21(22,23)24)20(29)26-25-19(16)17;1-2/h17H,4-14H2,1-3H3,(H,26,29);1-2H3.

What are the key properties of ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 444.59 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171492768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).