3-[4-[[2-[[(2S)-3-(2-chloro-3-nitrophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one

C23H28ClN5O5 — CID 57258140

IUPAC3-[4-[[2-[[(2S)-3-(2-chloro-3-nitrophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC(C)(CNc1ccc(C2=NNC(=O)CC2)cc1)NC[C@H](O)COc1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C23H28ClN5O5/c1-23(2,14-25-16-8-6-15(7-9-16)18-10-11-21(31)28-27-18)26-12-17(30)13-34-20-5-3-4-19(22(20)24)29(32)33/h3-9,17,25-26,30H,10-14H2,1-2H3,(H,28,31)/t17-/m0/s1
InChIKeyMOUDUSRFNOAHAD-KRWDZBQOSA-N
MW489.96 g/mol
LogP3.08
Rot. Bonds11

About 3-[4-[[2-[[(2S)-3-(2-chloro-3-nitrophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[4-[[2-[[(2S)-3-(2-chloro-3-nitrophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 57258140) has the molecular formula C23H28ClN5O5 and a molecular weight of 489.96 g/mol. Its IUPAC name is 3-[4-[[2-[[(2S)-3-(2-chloro-3-nitrophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[[2-[[(2S)-3-(2-chloro-3-nitrophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID57258140
Molecular FormulaC23H28ClN5O5
Molecular Weight489.96 g/mol
Exact Mass489.18
IUPAC Name3-[4-[[2-[[(2S)-3-(2-chloro-3-nitrophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC(C)(CNc1ccc(C2=NNC(=O)CC2)cc1)NC[C@H](O)COc1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C23H28ClN5O5/c1-23(2,14-25-16-8-6-15(7-9-16)18-10-11-21(31)28-27-18)26-12-17(30)13-34-20-5-3-4-19(22(20)24)29(32)33/h3-9,17,25-26,30H,10-14H2,1-2H3,(H,28,31)/t17-/m0/s1
InChIKeyMOUDUSRFNOAHAD-KRWDZBQOSA-N
XLogP3.08
TPSA138.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[2-[[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 139800033
3-[4-[[2-[[3-(5-bromo-2-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 19755311
3-[4-[[2-[[3-(5-ethyl-2-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 19755320
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
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-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide
CID 14003391
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
(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
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
1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
CID 115475954
3-[4-[2-[[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amino]ethylamino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 10741960
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[[(2S)-3-(2-chloro-3-nitrophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[[2-[[(2S)-3-(2-chloro-3-nitrophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 57258140) is 3-[4-[[2-[[(2S)-3-(2-chloro-3-nitrophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[[2-[[(2S)-3-(2-chloro-3-nitrophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[[2-[[(2S)-3-(2-chloro-3-nitrophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one is CC(C)(CNc1ccc(C2=NNC(=O)CC2)cc1)NC[C@H](O)COc1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 3-[4-[[2-[[(2S)-3-(2-chloro-3-nitrophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is MOUDUSRFNOAHAD-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28ClN5O5/c1-23(2,14-25-16-8-6-15(7-9-16)18-10-11-21(31)28-27-18)26-12-17(30)13-34-20-5-3-4-19(22(20)24)29(32)33/h3-9,17,25-26,30H,10-14H2,1-2H3,(H,28,31)/t17-/m0/s1.
What are the key properties of 3-[4-[[2-[[(2S)-3-(2-chloro-3-nitrophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-[[2-[[(2S)-3-(2-chloro-3-nitrophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 489.96 g/mol, XLogP of 3.08, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[[(2S)-3-(2-chloro-3-nitrophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 57258140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).