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

C21H33F3N4O — CID 171492769

IUPAC7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC=C(CCN(CC)C1CCc2c1n[nH]c(=O)c2C(F)(F)F)N(CC)CCCCC
InChIInChI=1S/C21H33F3N4O/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/h17H,4-14H2,1-3H3,(H,26,29)
InChIKeyQEZLJDFBUFTWKC-UHFFFAOYSA-N
MW414.52 g/mol
LogP4.51
Rot. Bonds11

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

7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171492769) has the molecular formula C21H33F3N4O and a molecular weight of 414.52 g/mol. Its IUPAC name is 7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171492769
Molecular FormulaC21H33F3N4O
Molecular Weight414.52 g/mol
Exact Mass414.26
IUPAC Name7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC=C(CCN(CC)C1CCc2c1n[nH]c(=O)c2C(F)(F)F)N(CC)CCCCC
InChIInChI=1S/C21H33F3N4O/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/h17H,4-14H2,1-3H3,(H,26,29)
InChIKeyQEZLJDFBUFTWKC-UHFFFAOYSA-N
XLogP4.51
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492768
butane;N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide;(6-methyl-3-pyridinyl)methanimine
CID 171493616
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide
CID 171493206
N-butyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide
CID 171493136
7-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 178181803
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N'-pentyl-N'-propylpropanediamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492818
N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;6-methylpyridine-3-carbonitrile
CID 171492914
6-[6-[[cyclobutylidene-[4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]piperidin-3-yl]methyl]-propylamino]hexyl]pyridine-3-carbonitrile
CID 171493733
(2E,4E)-10-[4-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-2-ethenyl-5-propyldeca-2,4-dienenitrile;ethane;uranium
CID 171493409
N-[4-[3-[3-(cyclopentylmethyl)-4-methylphenyl]pyrazol-1-yl]but-1-en-2-yl]-N-ethylpentan-1-amine
CID 139379416
N-decyl-N-ethyl-3-(trifluoromethyl)benzamide
CID 91726464
N,N-diethylhex-1-en-2-amine
CID 161216399

Frequently Asked Questions

What is the IUPAC name of 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 7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171492769) is 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 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 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.
What is the InChIKey of 7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is QEZLJDFBUFTWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O/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/h17H,4-14H2,1-3H3,(H,26,29).
What are the key properties of 7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
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 414.52 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 171492769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).