4-chloro-5-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpyridazin-3-one

C13H12ClF2N3O2 — CID 133291718

IUPAC4-chloro-5-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCCOc2ccc(F)c(F)c2)c(Cl)c1=O
InChIInChI=1S/C13H12ClF2N3O2/c1-19-13(20)12(14)11(7-18-19)17-4-5-21-8-2-3-9(15)10(16)6-8/h2-3,6-7,17H,4-5H2,1H3
InChIKeyOCONGEFQQRKTFU-UHFFFAOYSA-N
MW315.71 g/mol
LogP2.20
Rot. Bonds5

About 4-chloro-5-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpyridazin-3-one

4-chloro-5-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpyridazin-3-one (PubChem CID 133291718) has the molecular formula C13H12ClF2N3O2 and a molecular weight of 315.71 g/mol. Its IUPAC name is 4-chloro-5-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpyridazin-3-one
PubChem CID133291718
Molecular FormulaC13H12ClF2N3O2
Molecular Weight315.71 g/mol
Exact Mass315.06
IUPAC Name4-chloro-5-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCCOc2ccc(F)c(F)c2)c(Cl)c1=O
InChIInChI=1S/C13H12ClF2N3O2/c1-19-13(20)12(14)11(7-18-19)17-4-5-21-8-2-3-9(15)10(16)6-8/h2-3,6-7,17H,4-5H2,1H3
InChIKeyOCONGEFQQRKTFU-UHFFFAOYSA-N
XLogP2.20
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-[2-(2,4-difluorophenyl)ethylamino]-2-methylpyridazin-3-one
CID 133302214
4-chloro-5-(2-chloroethylamino)-2-methylpyridazin-3-one
CID 11458705
4-chloro-5-[(2,5-difluorophenyl)methylamino]-2-methylpyridazin-3-one
CID 115613225
4-chloro-5-(5-methoxypentylamino)-2-methylpyridazin-3-one
CID 113228424
4-bromo-2-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethylamino]pyridazin-3-one
CID 133303589
4-chloro-2-methyl-5-(2-phenylethylamino)pyridazin-3-one
CID 33286649
5-[2-(4-aminocyclohexyl)oxyethylamino]-4-chloro-2-methylpyridazin-3-one
CID 114445249
4-chloro-5-(3-hydroxypentylamino)-2-methylpyridazin-3-one
CID 115702094
4-chloro-5-[(3-hydroxy-4-methoxybutyl)amino]-2-methylpyridazin-3-one
CID 103875740
2-tert-butyl-4-chloro-5-[2-[4-(4-fluorophenoxy)-2,6-dimethylphenoxy]ethylamino]pyridazin-3-one
CID 70382558
4-bromo-5-[3-(4-methoxyphenoxy)propylamino]-2-methylpyridazin-3-one
CID 133303798
3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline
CID 62597196

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpyridazin-3-one (CID 133291718) is 4-chloro-5-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpyridazin-3-one is Cn1ncc(NCCOc2ccc(F)c(F)c2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpyridazin-3-one?
The InChIKey is OCONGEFQQRKTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2N3O2/c1-19-13(20)12(14)11(7-18-19)17-4-5-21-8-2-3-9(15)10(16)6-8/h2-3,6-7,17H,4-5H2,1H3.
What are the key properties of 4-chloro-5-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpyridazin-3-one?
4-chloro-5-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpyridazin-3-one has a molecular weight of 315.71 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(3,4-difluorophenoxy)ethylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 133291718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).