7-(3,3-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C14H18F3N3O — CID 171492982

IUPAC7-(3,3-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC1(C)CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1
InChIInChI=1S/C14H18F3N3O/c1-13(2)5-6-20(7-13)9-4-3-8-10(14(15,16)17)12(21)19-18-11(8)9/h9H,3-7H2,1-2H3,(H,19,21)
InChIKeyLYOMDMGJANDQQV-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.51
Rot. Bonds1

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

7-(3,3-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171492982) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 7-(3,3-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-(3,3-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171492982
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name7-(3,3-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC1(C)CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1
InChIInChI=1S/C14H18F3N3O/c1-13(2)5-6-20(7-13)9-4-3-8-10(14(15,16)17)12(21)19-18-11(8)9/h9H,3-7H2,1-2H3,(H,19,21)
InChIKeyLYOMDMGJANDQQV-UHFFFAOYSA-N
XLogP2.51
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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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
7-(Methylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493031
CID 171493445
CID 171493445
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
7-(3-Acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492782
7-[3-(1-Hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493043
7-(3-Acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493187
7-[Methyl(3-methylbut-3-enyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493323
7-(3-Methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493418
7-(Azetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493446
7-(Dimethylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493506

Frequently Asked Questions

What is the IUPAC name of 7-(3,3-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-(3,3-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171492982) is 7-(3,3-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-(3,3-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-(3,3-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is CC1(C)CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.
What is the InChIKey of 7-(3,3-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is LYOMDMGJANDQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-13(2)5-6-20(7-13)9-4-3-8-10(14(15,16)17)12(21)19-18-11(8)9/h9H,3-7H2,1-2H3,(H,19,21).
What are the key properties of 7-(3,3-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-(3,3-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 301.31 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171492982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).