2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one

C22H30ClN5O — CID 128991314

IUPAC2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCc1cc(Cl)ccc1CN1CCCC(n2ncc(N3CCN(C)CC3)cc2=O)C1
InChIInChI=1S/C22H30ClN5O/c1-17-12-19(23)6-5-18(17)15-26-7-3-4-20(16-26)28-22(29)13-21(14-24-28)27-10-8-25(2)9-11-27/h5-6,12-14,20H,3-4,7-11,15-16H2,1-2H3
InChIKeyVJJLPTKPTWAOIO-UHFFFAOYSA-N
MW415.97 g/mol
LogP2.79
Rot. Bonds4

About 2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one

2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one (PubChem CID 128991314) has the molecular formula C22H30ClN5O and a molecular weight of 415.97 g/mol. Its IUPAC name is 2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
PubChem CID128991314
Molecular FormulaC22H30ClN5O
Molecular Weight415.97 g/mol
Exact Mass415.21
IUPAC Name2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCc1cc(Cl)ccc1CN1CCCC(n2ncc(N3CCN(C)CC3)cc2=O)C1
InChIInChI=1S/C22H30ClN5O/c1-17-12-19(23)6-5-18(17)15-26-7-3-4-20(16-26)28-22(29)13-21(14-24-28)27-10-8-25(2)9-11-27/h5-6,12-14,20H,3-4,7-11,15-16H2,1-2H3
InChIKeyVJJLPTKPTWAOIO-UHFFFAOYSA-N
XLogP2.79
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one with MolForge

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Related Compounds

3-methyl-4-[[(3R)-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 129323874
2-[(3S)-1-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 129325061
2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728637
(3R)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904832
2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 128987682
5-(azetidin-1-yl)-2-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-3-yl]pyridazin-3-one
CID 128968445
5-(4-methylpiperazin-1-yl)-2-[1-(5-methylquinazolin-4-yl)piperidin-3-yl]pyridazin-3-one
CID 128990617
2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]acetic acid
CID 114075996
2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one
CID 128966232
2-[(3S)-1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
CID 129323592
2-[1-(2,2-dimethylpropyl)piperidin-3-yl]-5-(4-hydroxypiperidin-1-yl)pyridazin-3-one
CID 128971692
2-fluoro-5-[[(3R)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 129324399

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of 2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one (CID 128991314) is 2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one is Cc1cc(Cl)ccc1CN1CCCC(n2ncc(N3CCN(C)CC3)cc2=O)C1.
What is the InChIKey of 2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is VJJLPTKPTWAOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O/c1-17-12-19(23)6-5-18(17)15-26-7-3-4-20(16-26)28-22(29)13-21(14-24-28)27-10-8-25(2)9-11-27/h5-6,12-14,20H,3-4,7-11,15-16H2,1-2H3.
What are the key properties of 2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 415.97 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 128991314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).