5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one

C21H25F3N6O — CID 142878144

IUPAC5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
SMILESCC#CCN(CN1CCNCC1)c1c(N)cnn(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C21H25F3N6O/c1-2-3-9-29(15-28-10-7-26-8-11-28)19-18(25)13-27-30(20(19)31)14-16-5-4-6-17(12-16)21(22,23)24/h4-6,12-13,26H,7-11,14-15,25H2,1H3
InChIKeySDNOXESKOMVWNM-UHFFFAOYSA-N
MW434.47 g/mol
LogP1.59
Rot. Bonds6

About 5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one

5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one (PubChem CID 142878144) has the molecular formula C21H25F3N6O and a molecular weight of 434.47 g/mol. Its IUPAC name is 5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
PubChem CID142878144
Molecular FormulaC21H25F3N6O
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Name5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
SMILESCC#CCN(CN1CCNCC1)c1c(N)cnn(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C21H25F3N6O/c1-2-3-9-29(15-28-10-7-26-8-11-28)19-18(25)13-27-30(20(19)31)14-16-5-4-6-17(12-16)21(22,23)24/h4-6,12-13,26H,7-11,14-15,25H2,1H3
InChIKeySDNOXESKOMVWNM-UHFFFAOYSA-N
XLogP1.59
TPSA79.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one with MolForge

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Related Compounds

1-(1-methyl-6-oxopyridazin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 53203923
N-(4-fluorobenzyl)-4-(2-(6-oxopyridazin-1(6H)-yl)ethyl)piperazine-1-carboxamide
CID 71794794
N-[2-(4-fluorophenyl)ethyl]-2-(6-oxo-4-piperazin-1-ylpyridazin-1(6H)-yl)acetamide
CID 72851537
N-benzyl-N-cyclopentyl-2-[6-oxo-4-(1-piperazinyl)-1(6H)-pyridazinyl]acetamide
CID 29048545
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl]urea
CID 31161772
2-[4-[benzyl(methyl)amino]-6-oxo-1(6H)-pyridazinyl]-N-isopropylacetamide
CID 56896037
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetamide
CID 124753373
2-Tert-butyl-5-chloro-4-[2-[3-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one
CID 19817587
2-Tert-butyl-4-chloro-5-[2-[3-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one
CID 19817592
[3-but-2-ynyl-4-oxo-5-(2-phenylethyl)-2-piperazin-1-yl-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate
CID 57472756
[3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5-[[2-(trifluoromethyl)phenyl]methyl]-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate
CID 57472761
[3-but-2-ynyl-4-oxo-2-piperazin-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-2H-imidazo[4,5-d]pyridazin-1-yl] 2,2,2-trifluoroacetate
CID 57472762

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one?
The IUPAC name of 5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one (CID 142878144) is 5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one is CC#CCN(CN1CCNCC1)c1c(N)cnn(Cc2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one?
The InChIKey is SDNOXESKOMVWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O/c1-2-3-9-29(15-28-10-7-26-8-11-28)19-18(25)13-27-30(20(19)31)14-16-5-4-6-17(12-16)21(22,23)24/h4-6,12-13,26H,7-11,14-15,25H2,1H3.
What are the key properties of 5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one?
5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one has a molecular weight of 434.47 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[but-2-ynyl(piperazin-1-ylmethyl)amino]-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 142878144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).