6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one

C17H19FN4O2 — CID 124589320

IUPAC6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
SMILESC[C@@H]1CN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)C[C@@H](C)N1
InChIInChI=1S/C17H19FN4O2/c1-11-9-21(10-12(2)19-11)17(24)15-7-8-16(23)22(20-15)14-5-3-13(18)4-6-14/h3-8,11-12,19H,9-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyLBUVINFISNNONF-VXGBXAGGSA-N
MW330.36 g/mol
LogP1.19
Rot. Bonds2

About 6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one

6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one (PubChem CID 124589320) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is 6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
PubChem CID124589320
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
SMILESC[C@@H]1CN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)C[C@@H](C)N1
InChIInChI=1S/C17H19FN4O2/c1-11-9-21(10-12(2)19-11)17(24)15-7-8-16(23)22(20-15)14-5-3-13(18)4-6-14/h3-8,11-12,19H,9-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyLBUVINFISNNONF-VXGBXAGGSA-N
XLogP1.19
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-6-[(3S)-3-(methylamino)piperidine-1-carbonyl]pyridazin-3-one
CID 124574819
(3R)-1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695620
6-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 119593433
6-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 128988420
6-[3-(dimethylamino)azetidine-1-carbonyl]-2-phenylpyridazin-3-one
CID 100666593
6-[(5S,7S)-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 100633675
2-(4-fluorophenyl)-6-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]pyridazin-3-one
CID 55630322
1-(4-fluorophenyl)-N-(2-methylpiperidin-4-yl)-6-oxopyridazine-3-carboxamide;hydrochloride
CID 120597820
N-cyclooctyl-1-(4-fluorophenyl)-N-methyl-6-oxopyridazine-3-carboxamide
CID 47089546
6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-2-(4-fluorophenyl)pyridazin-3-one
CID 56819222
[1-(2,6-difluorophenyl)pyrazol-3-yl]-[(3S,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 124590113
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
CID 124589136

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one?
The IUPAC name of 6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one (CID 124589320) is 6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one.
What is the SMILES notation for 6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one?
The canonical SMILES for 6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one is C[C@@H]1CN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)C[C@@H](C)N1.
What is the InChIKey of 6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one?
The InChIKey is LBUVINFISNNONF-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H19FN4O2/c1-11-9-21(10-12(2)19-11)17(24)15-7-8-16(23)22(20-15)14-5-3-13(18)4-6-14/h3-8,11-12,19H,9-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one?
6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one has a molecular weight of 330.36 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 124589320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).