7-[methyl-[3-(nonan-4-ylamino)prop-1-en-2-yl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C21H33F3N4O — CID 171493596

About 7-[methyl-[3-(nonan-4-ylamino)prop-1-en-2-yl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[methyl-[3-(nonan-4-ylamino)prop-1-en-2-yl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493596) has the molecular formula C21H33F3N4O and a molecular weight of 414.52 g/mol. Its IUPAC name is 7-[methyl-[3-(nonan-4-ylamino)prop-1-en-2-yl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 7-[methyl-[3-(nonan-4-ylamino)prop-1-en-2-yl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• PubChem CID: 171493596
• Molecular Formula: C21H33F3N4O
• Molecular Weight: 414.52 g/mol
• Exact Mass: 414.26
• IUPAC Name: 7-[methyl-[3-(nonan-4-ylamino)prop-1-en-2-yl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
• SMILES: C=C(CNC(CCC)CCCCC)N(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
• InChI: InChI=1S/C21H33F3N4O/c1-5-7-8-10-15(9-6-2)25-13-14(3)28(4)17-12-11-16-18(21(22,23)24)20(29)27-26-19(16)17/h15,17,25H,3,5-13H2,1-2,4H3,(H,27,29)
• InChIKey: PSOIQBJOUZXJAE-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.52
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
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 7-[methyl-[3-(nonan-4-ylamino)prop-1-en-2-yl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The IUPAC name of 7-[methyl-[3-(nonan-4-ylamino)prop-1-en-2-yl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493596) is 7-[methyl-[3-(nonan-4-ylamino)prop-1-en-2-yl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

What is the SMILES notation for 7-[methyl-[3-(nonan-4-ylamino)prop-1-en-2-yl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The canonical SMILES for 7-[methyl-[3-(nonan-4-ylamino)prop-1-en-2-yl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is C=C(CNC(CCC)CCCCC)N(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.

What is the InChIKey of 7-[methyl-[3-(nonan-4-ylamino)prop-1-en-2-yl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

The InChIKey is PSOIQBJOUZXJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O/c1-5-7-8-10-15(9-6-2)25-13-14(3)28(4)17-12-11-16-18(21(22,23)24)20(29)27-26-19(16)17/h15,17,25H,3,5-13H2,1-2,4H3,(H,27,29).

What are the key properties of 7-[methyl-[3-(nonan-4-ylamino)prop-1-en-2-yl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?

7-[methyl-[3-(nonan-4-ylamino)prop-1-en-2-yl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 414.52 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[methyl-[3-(nonan-4-ylamino)prop-1-en-2-yl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).