3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one

C23H24ClN4O2+ — CID 9092841

IUPAC3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)nn1-c1ccccc1
InChIInChI=1S/C23H23ClN4O2/c1-17-14-21(29)22(25-28(17)20-8-3-2-4-9-20)23(30)27-12-10-26(11-13-27)16-18-6-5-7-19(24)15-18/h2-9,14-15H,10-13,16H2,1H3/p+1
InChIKeyZRQITOXMMIWAKN-UHFFFAOYSA-O
MW423.92 g/mol
LogP1.74
Rot. Bonds4

About 3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one

3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one (PubChem CID 9092841) has the molecular formula C23H24ClN4O2+ and a molecular weight of 423.92 g/mol. Its IUPAC name is 3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one.

Molecular Properties

Compound Name3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
PubChem CID9092841
Molecular FormulaC23H24ClN4O2+
Molecular Weight423.92 g/mol
Exact Mass423.16
IUPAC Name3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)nn1-c1ccccc1
InChIInChI=1S/C23H23ClN4O2/c1-17-14-21(29)22(25-28(17)20-8-3-2-4-9-20)23(30)27-12-10-26(11-13-27)16-18-6-5-7-19(24)15-18/h2-9,14-15H,10-13,16H2,1H3/p+1
InChIKeyZRQITOXMMIWAKN-UHFFFAOYSA-O
XLogP1.74
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one
CID 8869762
6-methyl-3-[4-(3-methylphenyl)piperazine-1-carbonyl]-1-phenylpyridazin-4-one
CID 27049012
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 27825031
N'-(3-chlorobenzoyl)-6-methyl-4-oxo-1-phenylpyridazine-3-carbohydrazide
CID 9086701
3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 8967321
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 35611514
3-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1-(4-chlorophenyl)-6-methylpyridazin-4-one
CID 27674642
N'-[2-(4-chlorophenyl)acetyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carbohydrazide
CID 26924295
3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 8548127
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate
CID 44661888
3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 97067476

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one?
The IUPAC name of 3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one (CID 9092841) is 3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one.
What is the SMILES notation for 3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one?
The canonical SMILES for 3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one is Cc1cc(=O)c(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)nn1-c1ccccc1.
What is the InChIKey of 3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one?
The InChIKey is ZRQITOXMMIWAKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23ClN4O2/c1-17-14-21(29)22(25-28(17)20-8-3-2-4-9-20)23(30)27-12-10-26(11-13-27)16-18-6-5-7-19(24)15-18/h2-9,14-15H,10-13,16H2,1H3/p+1.
What are the key properties of 3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one?
3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one has a molecular weight of 423.92 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one is sourced from PubChem (CID 9092841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).