4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid

C21H28BClIN3O4S — CID 168964622

IUPAC4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid
SMILESCSB(O)I.O=c1c(Cl)c(NCC2CCCOC2)cnn1-c1ccc(OC2CCC2)cc1
InChIInChI=1S/C20H24ClN3O3.CH4BIOS/c21-19-18(22-11-14-3-2-10-26-13-14)12-23-24(20(19)25)15-6-8-17(9-7-15)27-16-4-1-5-16;1-5-2(3)4/h6-9,12,14,16,22H,1-5,10-11,13H2;4H,1H3
InChIKeyXNJMSUGOSZBMIM-UHFFFAOYSA-N
MW591.71 g/mol
LogP4.42
Rot. Bonds7

About 4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid

4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid (PubChem CID 168964622) has the molecular formula C21H28BClIN3O4S and a molecular weight of 591.71 g/mol. Its IUPAC name is 4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid.

Molecular Properties

Compound Name4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid
PubChem CID168964622
Molecular FormulaC21H28BClIN3O4S
Molecular Weight591.71 g/mol
Exact Mass591.06
IUPAC Name4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid
SMILESCSB(O)I.O=c1c(Cl)c(NCC2CCCOC2)cnn1-c1ccc(OC2CCC2)cc1
InChIInChI=1S/C20H24ClN3O3.CH4BIOS/c21-19-18(22-11-14-3-2-10-26-13-14)12-23-24(20(19)25)15-6-8-17(9-7-15)27-16-4-1-5-16;1-5-2(3)4/h6-9,12,14,16,22H,1-5,10-11,13H2;4H,1H3
InChIKeyXNJMSUGOSZBMIM-UHFFFAOYSA-N
XLogP4.42
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963217
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride
CID 175905576
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;hydrochloride
CID 168963123
4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one
CID 168963683
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide
CID 168963632
2-[4-(1-benzoylpiperidin-4-yl)oxyphenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963296
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one
CID 168964631
[4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate
CID 168963431
4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964369
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-3-yloxyphenyl)pyridazin-3-one
CID 168963557
4-chloro-2-(4-chlorophenyl)-5-[[(3S)-oxolan-3-yl]methylamino]pyridazin-3-one
CID 94415319
4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 168963829

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid?
The IUPAC name of 4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid (CID 168964622) is 4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid.
What is the SMILES notation for 4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid?
The canonical SMILES for 4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid is CSB(O)I.O=c1c(Cl)c(NCC2CCCOC2)cnn1-c1ccc(OC2CCC2)cc1.
What is the InChIKey of 4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid?
The InChIKey is XNJMSUGOSZBMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3.CH4BIOS/c21-19-18(22-11-14-3-2-10-26-13-14)12-23-24(20(19)25)15-6-8-17(9-7-15)27-16-4-1-5-16;1-5-2(3)4/h6-9,12,14,16,22H,1-5,10-11,13H2;4H,1H3.
What are the key properties of 4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid?
4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid has a molecular weight of 591.71 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid is sourced from PubChem (CID 168964622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).