6-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one

C23H24FN4O3+ — CID 8556723

IUPAC6-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one
SMILESCOc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H23FN4O3/c1-31-20-15-21(29)28(19-9-7-18(24)8-10-19)25-22(20)23(30)27-13-11-26(12-14-27)16-17-5-3-2-4-6-17/h2-10,15H,11-14,16H2,1H3/p+1
InChIKeyGICRNUOJSUOFQM-UHFFFAOYSA-O
MW423.47 g/mol
LogP0.92
Rot. Bonds5

About 6-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one

6-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one (PubChem CID 8556723) has the molecular formula C23H24FN4O3+ and a molecular weight of 423.47 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one.

Molecular Properties

Compound Name6-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one
PubChem CID8556723
Molecular FormulaC23H24FN4O3+
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name6-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one
SMILESCOc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H23FN4O3/c1-31-20-15-21(29)28(19-9-7-18(24)8-10-19)25-22(20)23(30)27-13-11-26(12-14-27)16-17-5-3-2-4-6-17/h2-10,15H,11-14,16H2,1H3/p+1
InChIKeyGICRNUOJSUOFQM-UHFFFAOYSA-O
XLogP0.92
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one?
The IUPAC name of 6-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one (CID 8556723) is 6-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one.
What is the SMILES notation for 6-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one?
The canonical SMILES for 6-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one is COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 6-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one?
The InChIKey is GICRNUOJSUOFQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23FN4O3/c1-31-20-15-21(29)28(19-9-7-18(24)8-10-19)25-22(20)23(30)27-13-11-26(12-14-27)16-17-5-3-2-4-6-17/h2-10,15H,11-14,16H2,1H3/p+1.
What are the key properties of 6-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one?
6-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one has a molecular weight of 423.47 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one is sourced from PubChem (CID 8556723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).