3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]propylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C24H31ClN4O3 — CID 10671600

IUPAC3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]propylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1ccc(Cl)c(OCC(O)CNC(C)CNc2ccc(C3=NNC(=O)CC3C)cc2)c1
InChIInChI=1S/C24H31ClN4O3/c1-15-4-9-21(25)22(10-15)32-14-20(30)13-26-17(3)12-27-19-7-5-18(6-8-19)24-16(2)11-23(31)28-29-24/h4-10,16-17,20,26-27,30H,11-14H2,1-3H3,(H,28,31)
InChIKeyAJVDAIYHFRAWCV-UHFFFAOYSA-N
MW458.99 g/mol
LogP3.34
Rot. Bonds10

About 3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]propylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]propylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 10671600) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is 3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]propylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]propylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID10671600
Molecular FormulaC24H31ClN4O3
Molecular Weight458.99 g/mol
Exact Mass458.21
IUPAC Name3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]propylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1ccc(Cl)c(OCC(O)CNC(C)CNc2ccc(C3=NNC(=O)CC3C)cc2)c1
InChIInChI=1S/C24H31ClN4O3/c1-15-4-9-21(25)22(10-15)32-14-20(30)13-26-17(3)12-27-19-7-5-18(6-8-19)24-16(2)11-23(31)28-29-24/h4-10,16-17,20,26-27,30H,11-14H2,1-3H3,(H,28,31)
InChIKeyAJVDAIYHFRAWCV-UHFFFAOYSA-N
XLogP3.34
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 10741960
3-[4-[[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 10814388
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide
CID 14003379
N-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide
CID 15016333
3-[4-[[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 10766530
3-[4-(dichloromethoxymethylamino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 70572990
3-[[2-hydroxy-3-(2-methylsulfonylphenoxy)propyl]amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrochloride
CID 14003404
3-[(2-hydroxy-3-phenoxypropyl)amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide
CID 14003389
3-[(2-hydroxy-3-phenoxypropyl)amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrobromide
CID 14003390
(4R)-3-[4-[[2-[[(2S)-3-(3-bromo-3-nitrocyclohexa-1,5-dien-1-yl)oxy-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 139774173
2-bromo-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide
CID 22160509
3-[3-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 15107830

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]propylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]propylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 10671600) is 3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]propylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]propylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]propylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is Cc1ccc(Cl)c(OCC(O)CNC(C)CNc2ccc(C3=NNC(=O)CC3C)cc2)c1.
What is the InChIKey of 3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]propylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is AJVDAIYHFRAWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O3/c1-15-4-9-21(25)22(10-15)32-14-20(30)13-26-17(3)12-27-19-7-5-18(6-8-19)24-16(2)11-23(31)28-29-24/h4-10,16-17,20,26-27,30H,11-14H2,1-3H3,(H,28,31).
What are the key properties of 3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]propylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]propylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 458.99 g/mol, XLogP of 3.34, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]propylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 10671600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).