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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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).