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

C21H32F3N3O — CID 171493577

IUPAC7-[methyl(5-propylnon-1-en-2-yl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC=C(CCC(CCC)CCCC)N(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C21H32F3N3O/c1-5-7-9-15(8-6-2)11-10-14(3)27(4)17-13-12-16-18(21(22,23)24)20(28)26-25-19(16)17/h15,17H,3,5-13H2,1-2,4H3,(H,26,28)
InChIKeyOUPYHGNVGJMCAT-UHFFFAOYSA-N
MW399.50 g/mol
LogP5.61
Rot. Bonds10

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

7-[methyl(5-propylnon-1-en-2-yl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493577) has the molecular formula C21H32F3N3O and a molecular weight of 399.50 g/mol. Its IUPAC name is 7-[methyl(5-propylnon-1-en-2-yl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-[methyl(5-propylnon-1-en-2-yl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493577
Molecular FormulaC21H32F3N3O
Molecular Weight399.50 g/mol
Exact Mass399.25
IUPAC Name7-[methyl(5-propylnon-1-en-2-yl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC=C(CCC(CCC)CCCC)N(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C21H32F3N3O/c1-5-7-9-15(8-6-2)11-10-14(3)27(4)17-13-12-16-18(21(22,23)24)20(28)26-25-19(16)17/h15,17H,3,5-13H2,1-2,4H3,(H,26,28)
InChIKeyOUPYHGNVGJMCAT-UHFFFAOYSA-N
XLogP5.61
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-[methyl(5-propylnon-1-en-2-yl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one with MolForge

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Related Compounds

7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;hexane;2-methyl-N-pentyl-N-propylbutanamide;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492717
(E)-2-(1,1-difluoroethyl)-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;ethane;2-methylprop-1-en-1-one;N-methyl-N-propylpentan-1-amine;7-methyl-7-propyl-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-3-one
CID 171492753
Ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492768
2-methylprop-1-ene;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493476
7-[Methyl(5-propylnon-1-en-2-yl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;uranium
CID 171493576
(E)-2-(1,1-difluoroethyl)-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;N-ethenyl-N-propylpentan-1-amine;7-methyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;prop-1-ene
CID 171493699
7-[Ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492769
7-[Methyl-[3-[4-methylhexyl(propyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492960
7-[[3-[Butyl(propyl)amino]-2-methylbut-3-enyl]-pentylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493194
7-[Methyl(3-methylbut-3-enyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493323
7-[1-[Methyl(2-oxopropyl)amino]prop-1-enyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493325
7-[3-[1-[Butyl(propyl)amino]ethenyl]-4,4-difluoropiperidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493490

Frequently Asked Questions

What is the IUPAC name of 7-[methyl(5-propylnon-1-en-2-yl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-[methyl(5-propylnon-1-en-2-yl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493577) is 7-[methyl(5-propylnon-1-en-2-yl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-[methyl(5-propylnon-1-en-2-yl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-[methyl(5-propylnon-1-en-2-yl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is C=C(CCC(CCC)CCCC)N(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of 7-[methyl(5-propylnon-1-en-2-yl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is OUPYHGNVGJMCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N3O/c1-5-7-9-15(8-6-2)11-10-14(3)27(4)17-13-12-16-18(21(22,23)24)20(28)26-25-19(16)17/h15,17H,3,5-13H2,1-2,4H3,(H,26,28).
What are the key properties of 7-[methyl(5-propylnon-1-en-2-yl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-[methyl(5-propylnon-1-en-2-yl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 399.50 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[methyl(5-propylnon-1-en-2-yl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).