7-[methyl(3-oxopentyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C14H18F3N3O2 — CID 171493671

IUPAC7-[methyl(3-oxopentyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCCC(=O)CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C14H18F3N3O2/c1-3-8(21)6-7-20(2)10-5-4-9-11(14(15,16)17)13(22)19-18-12(9)10/h10H,3-7H2,1-2H3,(H,19,22)
InChIKeyYLEKMMHAVJKFDV-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.08
Rot. Bonds5

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

7-[methyl(3-oxopentyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493671) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 7-[methyl(3-oxopentyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-[methyl(3-oxopentyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493671
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name7-[methyl(3-oxopentyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCCC(=O)CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C14H18F3N3O2/c1-3-8(21)6-7-20(2)10-5-4-9-11(14(15,16)17)13(22)19-18-12(9)10/h10H,3-7H2,1-2H3,(H,19,22)
InChIKeyYLEKMMHAVJKFDV-UHFFFAOYSA-N
XLogP2.08
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(3-acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;propane;(3R)-N,N,3-trimethylpentan-1-amine
CID 171492741
3-[[4-(2-fluoropropan-2-yl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-methylamino]-N-pentyl-N-propylpropanamide
CID 171492873
7-(3-acetylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;N-butyl-N-propylcyclopropanecarboxamide
CID 171492996
7-(Methylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493031
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]propanamide
CID 171493050
7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;3-methyl-N-propylbutan-1-amine
CID 171493120
butane;N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]butanamide
CID 171493205
CID 171493445
CID 171493445
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]pentanamide
CID 171492669
N-butyl-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide
CID 171492727
7-[Methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492736
7-(3-Acetyl-3-methylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492742

Frequently Asked Questions

What is the IUPAC name of 7-[methyl(3-oxopentyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-[methyl(3-oxopentyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493671) is 7-[methyl(3-oxopentyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-[methyl(3-oxopentyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-[methyl(3-oxopentyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is CCC(=O)CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of 7-[methyl(3-oxopentyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is YLEKMMHAVJKFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-3-8(21)6-7-20(2)10-5-4-9-11(14(15,16)17)13(22)19-18-12(9)10/h10H,3-7H2,1-2H3,(H,19,22).
What are the key properties of 7-[methyl(3-oxopentyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-[methyl(3-oxopentyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 317.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[methyl(3-oxopentyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).