(2S)-4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)butan-1-one

C13H17F3N4O — CID 68641409

IUPAC(2S)-4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)butan-1-one
SMILESC[C@@H](CC(F)(F)F)C(=O)N1CCN(c2cccnn2)CC1
InChIInChI=1S/C13H17F3N4O/c1-10(9-13(14,15)16)12(21)20-7-5-19(6-8-20)11-3-2-4-17-18-11/h2-4,10H,5-9H2,1H3/t10-/m0/s1
InChIKeyMSJOWMMOMUJIEJ-JTQLQIEISA-N
MW302.30 g/mol
LogP1.71
Rot. Bonds3

About (2S)-4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)butan-1-one

(2S)-4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)butan-1-one (PubChem CID 68641409) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is (2S)-4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)butan-1-one
PubChem CID68641409
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name(2S)-4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)butan-1-one
SMILESC[C@@H](CC(F)(F)F)C(=O)N1CCN(c2cccnn2)CC1
InChIInChI=1S/C13H17F3N4O/c1-10(9-13(14,15)16)12(21)20-7-5-19(6-8-20)11-3-2-4-17-18-11/h2-4,10H,5-9H2,1H3/t10-/m0/s1
InChIKeyMSJOWMMOMUJIEJ-JTQLQIEISA-N
XLogP1.71
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)butan-1-one with MolForge

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Related Compounds

1-(4-(5-(Dimethylamino)pyridazin-3-yl)piperazin-1-yl)ethanone
CID 71807484
1-(4-(5-(Dimethylamino)pyridazin-3-yl)piperazin-1-yl)propan-1-one
CID 71807485
1-{4-[5-(Dimethylamino)pyridazin-3-YL]piperazin-1-YL}-2-methylpropan-1-one
CID 71807486
1-(4-(5-(Dimethylamino)pyridazin-3-yl)piperazin-1-yl)-3-methylbutan-1-one
CID 71807488
(1-Methylpyrrolidin-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
CID 72142380
1-[4-(Pyridazin-3-ylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
CID 75533107
N-[2-(dimethylamino)ethyl]-2-(1-pyridazin-3-ylpiperidin-4-yl)acetamide
CID 95817059
(4-Methylpiperazin-1-yl)-(1-pyridazin-3-ylpiperidin-4-yl)methanone
CID 95826552
(4-Methylpiperazin-1-yl)-(1-pyridazin-3-ylpiperidin-3-yl)methanone
CID 110257923
1-[4-(1-Pyridazin-3-ylpyrrolidine-3-carbonyl)piperazin-1-yl]ethanone
CID 110257965
(4-Methylpiperazin-1-yl)-(1-pyridazin-3-ylpyrrolidin-3-yl)methanone
CID 118740209
Tert-butyl 4-pyridazin-3-ylpiperazine-1-carboxylate
CID 21925497

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of (2S)-4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)butan-1-one (CID 68641409) is (2S)-4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for (2S)-4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)butan-1-one is C[C@@H](CC(F)(F)F)C(=O)N1CCN(c2cccnn2)CC1.
What is the InChIKey of (2S)-4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)butan-1-one?
The InChIKey is MSJOWMMOMUJIEJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17F3N4O/c1-10(9-13(14,15)16)12(21)20-7-5-19(6-8-20)11-3-2-4-17-18-11/h2-4,10H,5-9H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)butan-1-one?
(2S)-4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)butan-1-one has a molecular weight of 302.30 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 68641409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).