4-amino-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one

C20H20FN5O2S — CID 16676602

IUPAC4-amino-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one
SMILESNc1cc(-c2cccs2)nn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C20H20FN5O2S/c21-14-3-5-15(6-4-14)24-7-9-25(10-8-24)19(27)13-26-20(28)16(22)12-17(23-26)18-2-1-11-29-18/h1-6,11-12H,7-10,13,22H2
InChIKeyAJIXZFWMQDZULQ-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.04
Rot. Bonds4

About 4-amino-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one

4-amino-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 16676602) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-amino-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-amino-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID16676602
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name4-amino-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one
SMILESNc1cc(-c2cccs2)nn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1=O
InChIInChI=1S/C20H20FN5O2S/c21-14-3-5-15(6-4-14)24-7-9-25(10-8-24)19(27)13-26-20(28)16(22)12-17(23-26)18-2-1-11-29-18/h1-6,11-12H,7-10,13,22H2
InChIKeyAJIXZFWMQDZULQ-UHFFFAOYSA-N
XLogP2.04
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 4-amino-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one (CID 16676602) is 4-amino-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 4-amino-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 4-amino-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one is Nc1cc(-c2cccs2)nn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1=O.
What is the InChIKey of 4-amino-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is AJIXZFWMQDZULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c21-14-3-5-15(6-4-14)24-7-9-25(10-8-24)19(27)13-26-20(28)16(22)12-17(23-26)18-2-1-11-29-18/h1-6,11-12H,7-10,13,22H2.
What are the key properties of 4-amino-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one?
4-amino-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 413.48 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 16676602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).