2-(3-ethylphenyl)-4-(3-methylcyclobutyl)oxy-5-[4-(pyridin-3-ylmethylsulfonyl)piperazin-4-ium-1-yl]pyridazin-3-one

C27H34N5O4S+ — CID 163480758

IUPAC2-(3-ethylphenyl)-4-(3-methylcyclobutyl)oxy-5-[4-(pyridin-3-ylmethylsulfonyl)piperazin-4-ium-1-yl]pyridazin-3-one
SMILESCCc1cccc(-n2ncc(N3CC[NH+](S(=O)(=O)Cc4cccnc4)CC3)c(OC3CC(C)C3)c2=O)c1
InChIInChI=1S/C27H33N5O4S/c1-3-21-6-4-8-23(16-21)32-27(33)26(36-24-14-20(2)15-24)25(18-29-32)30-10-12-31(13-11-30)37(34,35)19-22-7-5-9-28-17-22/h4-9,16-18,20,24H,3,10-15,19H2,1-2H3/p+1
InChIKeyCEHWOOZWOASIPV-UHFFFAOYSA-O
MW524.67 g/mol
LogP1.60
Rot. Bonds8

About 2-(3-ethylphenyl)-4-(3-methylcyclobutyl)oxy-5-[4-(pyridin-3-ylmethylsulfonyl)piperazin-4-ium-1-yl]pyridazin-3-one

2-(3-ethylphenyl)-4-(3-methylcyclobutyl)oxy-5-[4-(pyridin-3-ylmethylsulfonyl)piperazin-4-ium-1-yl]pyridazin-3-one (PubChem CID 163480758) has the molecular formula C27H34N5O4S+ and a molecular weight of 524.67 g/mol. Its IUPAC name is 2-(3-ethylphenyl)-4-(3-methylcyclobutyl)oxy-5-[4-(pyridin-3-ylmethylsulfonyl)piperazin-4-ium-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(3-ethylphenyl)-4-(3-methylcyclobutyl)oxy-5-[4-(pyridin-3-ylmethylsulfonyl)piperazin-4-ium-1-yl]pyridazin-3-one
PubChem CID163480758
Molecular FormulaC27H34N5O4S+
Molecular Weight524.67 g/mol
Exact Mass524.23
IUPAC Name2-(3-ethylphenyl)-4-(3-methylcyclobutyl)oxy-5-[4-(pyridin-3-ylmethylsulfonyl)piperazin-4-ium-1-yl]pyridazin-3-one
SMILESCCc1cccc(-n2ncc(N3CC[NH+](S(=O)(=O)Cc4cccnc4)CC3)c(OC3CC(C)C3)c2=O)c1
InChIInChI=1S/C27H33N5O4S/c1-3-21-6-4-8-23(16-21)32-27(33)26(36-24-14-20(2)15-24)25(18-29-32)30-10-12-31(13-11-30)37(34,35)19-22-7-5-9-28-17-22/h4-9,16-18,20,24H,3,10-15,19H2,1-2H3/p+1
InChIKeyCEHWOOZWOASIPV-UHFFFAOYSA-O
XLogP1.60
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-cyclopentyloxy-2-phenyl-5-[4-(pyridin-3-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one
CID 53318377
2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one
CID 54585687
2-(3-chlorophenyl)-4-(3-methylcyclopentyl)oxy-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one
CID 118350540
4-(1-benzylpiperidin-4-yl)oxy-5-[4-[(4-methylcyclohex-2-en-1-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 25014606
2-(3-chlorophenyl)-5-[4-[(3-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-methylsulfonylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one
CID 162229954
5-chloro-2-(3-ethylphenyl)-4-(4-methoxyphenoxy)pyridazin-3-one
CID 50904509
2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-(pyridin-3-ylmethylamino)sulfanylpiperazin-1-yl]pyridazin-3-one
CID 118351122
5-[4-[(4-amino-3-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 25074273
5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(3,3-dimethylbutan-2-yloxy)pyridazin-3-one
CID 25069876
4-cyclopentyloxy-2-[3-(dimethylamino)phenyl]-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one
CID 71066143
2-(3-chlorophenyl)-5-[4-[[3-(2-hydroxypropylamino)phenyl]methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;3-[3-[[4-[1-(3-chlorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylmethyl]phenyl]-5-methyl-1,3-oxazolidin-2-one
CID 159444803
4-[(2-methylcyclopropyl)methoxy]-2-phenyl-5-[4-(pyridin-4-ylmethylsulfinyl)piperazin-1-yl]pyridazin-3-one
CID 118350473

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenyl)-4-(3-methylcyclobutyl)oxy-5-[4-(pyridin-3-ylmethylsulfonyl)piperazin-4-ium-1-yl]pyridazin-3-one?
The IUPAC name of 2-(3-ethylphenyl)-4-(3-methylcyclobutyl)oxy-5-[4-(pyridin-3-ylmethylsulfonyl)piperazin-4-ium-1-yl]pyridazin-3-one (CID 163480758) is 2-(3-ethylphenyl)-4-(3-methylcyclobutyl)oxy-5-[4-(pyridin-3-ylmethylsulfonyl)piperazin-4-ium-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(3-ethylphenyl)-4-(3-methylcyclobutyl)oxy-5-[4-(pyridin-3-ylmethylsulfonyl)piperazin-4-ium-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(3-ethylphenyl)-4-(3-methylcyclobutyl)oxy-5-[4-(pyridin-3-ylmethylsulfonyl)piperazin-4-ium-1-yl]pyridazin-3-one is CCc1cccc(-n2ncc(N3CC[NH+](S(=O)(=O)Cc4cccnc4)CC3)c(OC3CC(C)C3)c2=O)c1.
What is the InChIKey of 2-(3-ethylphenyl)-4-(3-methylcyclobutyl)oxy-5-[4-(pyridin-3-ylmethylsulfonyl)piperazin-4-ium-1-yl]pyridazin-3-one?
The InChIKey is CEHWOOZWOASIPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H33N5O4S/c1-3-21-6-4-8-23(16-21)32-27(33)26(36-24-14-20(2)15-24)25(18-29-32)30-10-12-31(13-11-30)37(34,35)19-22-7-5-9-28-17-22/h4-9,16-18,20,24H,3,10-15,19H2,1-2H3/p+1.
What are the key properties of 2-(3-ethylphenyl)-4-(3-methylcyclobutyl)oxy-5-[4-(pyridin-3-ylmethylsulfonyl)piperazin-4-ium-1-yl]pyridazin-3-one?
2-(3-ethylphenyl)-4-(3-methylcyclobutyl)oxy-5-[4-(pyridin-3-ylmethylsulfonyl)piperazin-4-ium-1-yl]pyridazin-3-one has a molecular weight of 524.67 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenyl)-4-(3-methylcyclobutyl)oxy-5-[4-(pyridin-3-ylmethylsulfonyl)piperazin-4-ium-1-yl]pyridazin-3-one is sourced from PubChem (CID 163480758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).