3-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one;hydrochloride

C19H24ClFN4O2 — CID 119519008

IUPAC3-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one;hydrochloride
SMILESCc1cc(=O)c(C(=O)N2CCC(C(C)N)CC2)nn1-c1ccccc1F.Cl
InChIInChI=1S/C19H23FN4O2.ClH/c1-12-11-17(25)18(22-24(12)16-6-4-3-5-15(16)20)19(26)23-9-7-14(8-10-23)13(2)21;/h3-6,11,13-14H,7-10,21H2,1-2H3;1H
InChIKeyKNHTVKPLGAFAII-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.30
Rot. Bonds3

About 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one;hydrochloride

3-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one;hydrochloride (PubChem CID 119519008) has the molecular formula C19H24ClFN4O2 and a molecular weight of 394.88 g/mol. Its IUPAC name is 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one;hydrochloride
PubChem CID119519008
Molecular FormulaC19H24ClFN4O2
Molecular Weight394.88 g/mol
Exact Mass394.16
IUPAC Name3-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one;hydrochloride
SMILESCc1cc(=O)c(C(=O)N2CCC(C(C)N)CC2)nn1-c1ccccc1F.Cl
InChIInChI=1S/C19H23FN4O2.ClH/c1-12-11-17(25)18(22-24(12)16-6-4-3-5-15(16)20)19(26)23-9-7-14(8-10-23)13(2)21;/h3-6,11,13-14H,7-10,21H2,1-2H3;1H
InChIKeyKNHTVKPLGAFAII-UHFFFAOYSA-N
XLogP2.30
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluorophenyl)-3-[4-[(R)-hydroxy(phenyl)methyl]piperidine-1-carbonyl]-6-methylpyridazin-4-one
CID 31059497
3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 119423489
[4-(1-aminoethyl)piperidin-1-yl]-[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride
CID 119516871
3-(3-ethylpiperidine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 56812348
3-[2-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 119468055
[4-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
CID 119520955
3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 35514756
1-(2-fluorophenyl)-6-methyl-3-[(2S)-2-methylpiperidine-1-carbonyl]pyridazin-4-one
CID 51644039
1-(2-fluorophenyl)-6-methyl-3-(3-oxopiperazine-1-carbonyl)pyridazin-4-one
CID 31097080
ethyl 4-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]piperidine-1-carboxylate
CID 31844596
[4-(1-aminoethyl)piperidin-1-yl]-(5-methyl-1-phenylpyrazol-3-yl)methanone;hydrochloride
CID 119518631
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 35611354

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one;hydrochloride?
The IUPAC name of 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one;hydrochloride (CID 119519008) is 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one;hydrochloride.
What is the SMILES notation for 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one;hydrochloride?
The canonical SMILES for 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one;hydrochloride is Cc1cc(=O)c(C(=O)N2CCC(C(C)N)CC2)nn1-c1ccccc1F.Cl.
What is the InChIKey of 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one;hydrochloride?
The InChIKey is KNHTVKPLGAFAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2.ClH/c1-12-11-17(25)18(22-24(12)16-6-4-3-5-15(16)20)19(26)23-9-7-14(8-10-23)13(2)21;/h3-6,11,13-14H,7-10,21H2,1-2H3;1H.
What are the key properties of 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one;hydrochloride?
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one;hydrochloride has a molecular weight of 394.88 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one;hydrochloride is sourced from PubChem (CID 119519008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).