4-amino-5-ethenyl-6-methyl-2-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]pyridazin-3-one

C21H29N5O — CID 44596863

IUPAC4-amino-5-ethenyl-6-methyl-2-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]pyridazin-3-one
SMILESC=Cc1c(C)nn(CCCN2CCN(c3ccc(C)cc3)CC2)c(=O)c1N
InChIInChI=1S/C21H29N5O/c1-4-19-17(3)23-26(21(27)20(19)22)11-5-10-24-12-14-25(15-13-24)18-8-6-16(2)7-9-18/h4,6-9H,1,5,10-15,22H2,2-3H3
InChIKeySSHKNPUBWWFZGC-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.30
Rot. Bonds6

About 4-amino-5-ethenyl-6-methyl-2-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]pyridazin-3-one

4-amino-5-ethenyl-6-methyl-2-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]pyridazin-3-one (PubChem CID 44596863) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 4-amino-5-ethenyl-6-methyl-2-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]pyridazin-3-one.

Molecular Properties

Compound Name4-amino-5-ethenyl-6-methyl-2-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]pyridazin-3-one
PubChem CID44596863
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name4-amino-5-ethenyl-6-methyl-2-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]pyridazin-3-one
SMILESC=Cc1c(C)nn(CCCN2CCN(c3ccc(C)cc3)CC2)c(=O)c1N
InChIInChI=1S/C21H29N5O/c1-4-19-17(3)23-26(21(27)20(19)22)11-5-10-24-12-14-25(15-13-24)18-8-6-16(2)7-9-18/h4,6-9H,1,5,10-15,22H2,2-3H3
InChIKeySSHKNPUBWWFZGC-UHFFFAOYSA-N
XLogP2.30
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2,4-Dimethyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-one
CID 155818523
N-[4-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]phenyl]acetamide
CID 9655721
1-[2-oxo-2-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethyl]-4-phenylpiperazine
CID 2950698
N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-2-piperidin-1-ylacetamide
CID 142149822
3H-Pyrazol-3-one, 4-[[4-(dimethylamino)phenyl]methylene]-2,4-dihydro-5-methyl-2-phenyl-
CID 5472494
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 2439209
2-{2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl}-6-(4-methylphenyl)pyridazin-3(2H)-one
CID 3245318
6-(4-methylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pyridazin-3(2H)-one
CID 3550186
2-Benzyl-4-(4-dimethylamino-benzylidene)-5-methyl-2,4-dihydro-pyrazol-3-one
CID 5404921
CID 6372735
CID 6372735
2-[(4-methylphenyl)amino]-N'-(1-methyl-5-phenyl-2,4-pentadien-1-ylidene)acetohydrazide
CID 6376216
3-methyl-N'-{1-[4-(1-piperidinyl)phenyl]ethylidene}butanohydrazide
CID 9611814

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-ethenyl-6-methyl-2-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]pyridazin-3-one?
The IUPAC name of 4-amino-5-ethenyl-6-methyl-2-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]pyridazin-3-one (CID 44596863) is 4-amino-5-ethenyl-6-methyl-2-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]pyridazin-3-one.
What is the SMILES notation for 4-amino-5-ethenyl-6-methyl-2-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]pyridazin-3-one?
The canonical SMILES for 4-amino-5-ethenyl-6-methyl-2-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]pyridazin-3-one is C=Cc1c(C)nn(CCCN2CCN(c3ccc(C)cc3)CC2)c(=O)c1N.
What is the InChIKey of 4-amino-5-ethenyl-6-methyl-2-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]pyridazin-3-one?
The InChIKey is SSHKNPUBWWFZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-4-19-17(3)23-26(21(27)20(19)22)11-5-10-24-12-14-25(15-13-24)18-8-6-16(2)7-9-18/h4,6-9H,1,5,10-15,22H2,2-3H3.
What are the key properties of 4-amino-5-ethenyl-6-methyl-2-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]pyridazin-3-one?
4-amino-5-ethenyl-6-methyl-2-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]pyridazin-3-one has a molecular weight of 367.50 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-ethenyl-6-methyl-2-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]pyridazin-3-one is sourced from PubChem (CID 44596863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).