2-[[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-6-(4-methylphenyl)pyridazin-3-one

C25H23FN6O3 — CID 50836492

IUPAC2-[[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-6-(4-methylphenyl)pyridazin-3-one
SMILESCc1ccc(-c2ccc(=O)n(Cc3noc(C(=O)N4CCN(c5ccccc5F)CC4)n3)n2)cc1
InChIInChI=1S/C25H23FN6O3/c1-17-6-8-18(9-7-17)20-10-11-23(33)32(28-20)16-22-27-24(35-29-22)25(34)31-14-12-30(13-15-31)21-5-3-2-4-19(21)26/h2-11H,12-16H2,1H3
InChIKeyBCIUOBAKFPMQDP-UHFFFAOYSA-N
MW474.50 g/mol
LogP2.75
Rot. Bonds5

About 2-[[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-6-(4-methylphenyl)pyridazin-3-one

2-[[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-6-(4-methylphenyl)pyridazin-3-one (PubChem CID 50836492) has the molecular formula C25H23FN6O3 and a molecular weight of 474.50 g/mol. Its IUPAC name is 2-[[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-6-(4-methylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-6-(4-methylphenyl)pyridazin-3-one
PubChem CID50836492
Molecular FormulaC25H23FN6O3
Molecular Weight474.50 g/mol
Exact Mass474.18
IUPAC Name2-[[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-6-(4-methylphenyl)pyridazin-3-one
SMILESCc1ccc(-c2ccc(=O)n(Cc3noc(C(=O)N4CCN(c5ccccc5F)CC4)n3)n2)cc1
InChIInChI=1S/C25H23FN6O3/c1-17-6-8-18(9-7-17)20-10-11-23(33)32(28-20)16-22-27-24(35-29-22)25(34)31-14-12-30(13-15-31)21-5-3-2-4-19(21)26/h2-11H,12-16H2,1H3
InChIKeyBCIUOBAKFPMQDP-UHFFFAOYSA-N
XLogP2.75
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 50836657
3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 46393492
[4-(2-fluorophenyl)piperazin-1-yl]-(7-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl)methanone
CID 46079607
N-[(2R)-1-(furan-2-yl)propan-2-yl]-3-[[3-(4-methylphenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 92884725
N-[2-(diethylamino)ethyl]-3-[(6-oxo-3-phenylpyridazin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 46393453
N-cyclohexyl-3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 50836384
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]ethanone
CID 25238267
2-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 16885193
3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 50836496
[2-(4-fluorophenyl)-6-methylquinolin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3286771
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
CID 121050134
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]sulfanylethanone
CID 50840461

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-6-(4-methylphenyl)pyridazin-3-one?
The IUPAC name of 2-[[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-6-(4-methylphenyl)pyridazin-3-one (CID 50836492) is 2-[[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-6-(4-methylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-6-(4-methylphenyl)pyridazin-3-one?
The canonical SMILES for 2-[[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-6-(4-methylphenyl)pyridazin-3-one is Cc1ccc(-c2ccc(=O)n(Cc3noc(C(=O)N4CCN(c5ccccc5F)CC4)n3)n2)cc1.
What is the InChIKey of 2-[[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-6-(4-methylphenyl)pyridazin-3-one?
The InChIKey is BCIUOBAKFPMQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3/c1-17-6-8-18(9-7-17)20-10-11-23(33)32(28-20)16-22-27-24(35-29-22)25(34)31-14-12-30(13-15-31)21-5-3-2-4-19(21)26/h2-11H,12-16H2,1H3.
What are the key properties of 2-[[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-6-(4-methylphenyl)pyridazin-3-one?
2-[[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-6-(4-methylphenyl)pyridazin-3-one has a molecular weight of 474.50 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-6-(4-methylphenyl)pyridazin-3-one is sourced from PubChem (CID 50836492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).