4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one

C22H24ClN4O+ — CID 9172516

IUPAC4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one
SMILESCc1ccccc1C[NH+]1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIInChI=1S/C22H23ClN4O/c1-17-7-5-6-8-18(17)16-25-11-13-26(14-12-25)20-15-24-27(22(28)21(20)23)19-9-3-2-4-10-19/h2-10,15H,11-14,16H2,1H3/p+1
InChIKeySNZUOGCIDBPDPB-UHFFFAOYSA-O
MW395.91 g/mol
LogP2.10
Rot. Bonds4

About 4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one

4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one (PubChem CID 9172516) has the molecular formula C22H24ClN4O+ and a molecular weight of 395.91 g/mol. Its IUPAC name is 4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one
PubChem CID9172516
Molecular FormulaC22H24ClN4O+
Molecular Weight395.91 g/mol
Exact Mass395.16
IUPAC Name4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one
SMILESCc1ccccc1C[NH+]1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIInChI=1S/C22H23ClN4O/c1-17-7-5-6-8-18(17)16-25-11-13-26(14-12-25)20-15-24-27(22(28)21(20)23)19-9-3-2-4-10-19/h2-10,15H,11-14,16H2,1H3/p+1
InChIKeySNZUOGCIDBPDPB-UHFFFAOYSA-O
XLogP2.10
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]acetamide
CID 9445658
N-tert-butyl-2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]acetamide
CID 9338030
2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 9445704
4-chloro-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26044700
4-chloro-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 31921656
4-chloro-5-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 133313381
4-chloro-5-(4-ethoxypiperidin-1-yl)-2-phenylpyridazin-3-one
CID 133271354
4-chloro-2-phenyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
CID 133317828
4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 75457249
4-chloro-5-[(2-methylphenyl)methylsulfanyl]-2-phenylpyridazin-3-one
CID 9195555
4-chloro-2-phenyl-5-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazin-3-one
CID 133314120
ethyl 1-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperidine-4-carboxylate
CID 9280161

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one (CID 9172516) is 4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one is Cc1ccccc1C[NH+]1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1.
What is the InChIKey of 4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one?
The InChIKey is SNZUOGCIDBPDPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23ClN4O/c1-17-7-5-6-8-18(17)16-25-11-13-26(14-12-25)20-15-24-27(22(28)21(20)23)19-9-3-2-4-10-19/h2-10,15H,11-14,16H2,1H3/p+1.
What are the key properties of 4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one?
4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one has a molecular weight of 395.91 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 9172516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).