3-[4-[2-[(1,2-dihydroxy-3-naphthalen-1-ylpropyl)amino]ethyl]phenyl]-4,5-dihydro-1H-pyridazin-6-one

C25H27N3O3 — CID 19884656

IUPAC3-[4-[2-[(1,2-dihydroxy-3-naphthalen-1-ylpropyl)amino]ethyl]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(CCNC(O)C(O)Cc3cccc4ccccc34)cc2)=NN1
InChIInChI=1S/C25H27N3O3/c29-23(16-20-6-3-5-18-4-1-2-7-21(18)20)25(31)26-15-14-17-8-10-19(11-9-17)22-12-13-24(30)28-27-22/h1-11,23,25-26,29,31H,12-16H2,(H,28,30)
InChIKeyBVGJPCMATDFRPK-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.51
Rot. Bonds8

About 3-[4-[2-[(1,2-dihydroxy-3-naphthalen-1-ylpropyl)amino]ethyl]phenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[4-[2-[(1,2-dihydroxy-3-naphthalen-1-ylpropyl)amino]ethyl]phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 19884656) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[4-[2-[(1,2-dihydroxy-3-naphthalen-1-ylpropyl)amino]ethyl]phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[2-[(1,2-dihydroxy-3-naphthalen-1-ylpropyl)amino]ethyl]phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID19884656
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name3-[4-[2-[(1,2-dihydroxy-3-naphthalen-1-ylpropyl)amino]ethyl]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(CCNC(O)C(O)Cc3cccc4ccccc34)cc2)=NN1
InChIInChI=1S/C25H27N3O3/c29-23(16-20-6-3-5-18-4-1-2-7-21(18)20)25(31)26-15-14-17-8-10-19(11-9-17)22-12-13-24(30)28-27-22/h1-11,23,25-26,29,31H,12-16H2,(H,28,30)
InChIKeyBVGJPCMATDFRPK-UHFFFAOYSA-N
XLogP2.51
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[4-[2-[(1,2-dihydroxy-3-naphthalen-1-ylpropyl)amino]ethyl]phenyl]-4,5-dihydro-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]ethyl]acetamide
CID 70613417
3-[2-(4-phenylphenyl)ethyl]-4,5-dihydro-1H-pyridazin-6-one
CID 25022419
N-[(2-fluorophenyl)methyl]-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)benzamide
CID 20765705
N-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]ethyl]-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide
CID 59706613
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-3-naphthalen-1-ylpropanamide
CID 100508937
(2R)-2-amino-3-naphthalen-1-yl-N-(2-phenylethyl)propanamide
CID 70832631
3-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 119091390
2-methyl-3-naphthalen-1-ylpropane-1,1-diol
CID 20647931
N-(2-naphthalen-1-ylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 112821632
N-(2-naphthalen-1-ylethyl)piperidine-2-carboxamide;hydrochloride
CID 119288851
3-[4-(2-phenyl-1H-imidazol-5-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 54477611
1-chloro-2-naphthalen-1-ylethanol
CID 54087449

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(1,2-dihydroxy-3-naphthalen-1-ylpropyl)amino]ethyl]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[2-[(1,2-dihydroxy-3-naphthalen-1-ylpropyl)amino]ethyl]phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 19884656) is 3-[4-[2-[(1,2-dihydroxy-3-naphthalen-1-ylpropyl)amino]ethyl]phenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[2-[(1,2-dihydroxy-3-naphthalen-1-ylpropyl)amino]ethyl]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[2-[(1,2-dihydroxy-3-naphthalen-1-ylpropyl)amino]ethyl]phenyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(c2ccc(CCNC(O)C(O)Cc3cccc4ccccc34)cc2)=NN1.
What is the InChIKey of 3-[4-[2-[(1,2-dihydroxy-3-naphthalen-1-ylpropyl)amino]ethyl]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is BVGJPCMATDFRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-23(16-20-6-3-5-18-4-1-2-7-21(18)20)25(31)26-15-14-17-8-10-19(11-9-17)22-12-13-24(30)28-27-22/h1-11,23,25-26,29,31H,12-16H2,(H,28,30).
What are the key properties of 3-[4-[2-[(1,2-dihydroxy-3-naphthalen-1-ylpropyl)amino]ethyl]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-[2-[(1,2-dihydroxy-3-naphthalen-1-ylpropyl)amino]ethyl]phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 417.51 g/mol, XLogP of 2.51, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(1,2-dihydroxy-3-naphthalen-1-ylpropyl)amino]ethyl]phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 19884656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).