2-(5-amino-4-chloro-2-fluorophenyl)-4,5-dimethylpyridazin-3-one;2-(4-chloro-2-fluoro-5-methylphenyl)-4,5-dimethylpyridazin-3-one

C25H23Cl2F2N5O2 — CID 158408147

IUPAC2-(5-amino-4-chloro-2-fluorophenyl)-4,5-dimethylpyridazin-3-one;2-(4-chloro-2-fluoro-5-methylphenyl)-4,5-dimethylpyridazin-3-one
SMILESCc1cc(-n2ncc(C)c(C)c2=O)c(F)cc1Cl.Cc1cnn(-c2cc(N)c(Cl)cc2F)c(=O)c1C
InChIInChI=1S/C13H12ClFN2O.C12H11ClFN3O/c1-7-4-12(11(15)5-10(7)14)17-13(18)9(3)8(2)6-16-17;1-6-5-16-17(12(18)7(6)2)11-4-10(15)8(13)3-9(11)14/h4-6H,1-3H3;3-5H,15H2,1-2H3
InChIKeyGYYNWNDSWHGFKB-UHFFFAOYSA-N
MW534.39 g/mol
LogP5.17
Rot. Bonds2

About 2-(5-amino-4-chloro-2-fluorophenyl)-4,5-dimethylpyridazin-3-one;2-(4-chloro-2-fluoro-5-methylphenyl)-4,5-dimethylpyridazin-3-one

2-(5-amino-4-chloro-2-fluorophenyl)-4,5-dimethylpyridazin-3-one;2-(4-chloro-2-fluoro-5-methylphenyl)-4,5-dimethylpyridazin-3-one (PubChem CID 158408147) has the molecular formula C25H23Cl2F2N5O2 and a molecular weight of 534.39 g/mol. Its IUPAC name is 2-(5-amino-4-chloro-2-fluorophenyl)-4,5-dimethylpyridazin-3-one;2-(4-chloro-2-fluoro-5-methylphenyl)-4,5-dimethylpyridazin-3-one.

Molecular Properties

Compound Name2-(5-amino-4-chloro-2-fluorophenyl)-4,5-dimethylpyridazin-3-one;2-(4-chloro-2-fluoro-5-methylphenyl)-4,5-dimethylpyridazin-3-one
PubChem CID158408147
Molecular FormulaC25H23Cl2F2N5O2
Molecular Weight534.39 g/mol
Exact Mass533.12
IUPAC Name2-(5-amino-4-chloro-2-fluorophenyl)-4,5-dimethylpyridazin-3-one;2-(4-chloro-2-fluoro-5-methylphenyl)-4,5-dimethylpyridazin-3-one
SMILESCc1cc(-n2ncc(C)c(C)c2=O)c(F)cc1Cl.Cc1cnn(-c2cc(N)c(Cl)cc2F)c(=O)c1C
InChIInChI=1S/C13H12ClFN2O.C12H11ClFN3O/c1-7-4-12(11(15)5-10(7)14)17-13(18)9(3)8(2)6-16-17;1-6-5-16-17(12(18)7(6)2)11-4-10(15)8(13)3-9(11)14/h4-6H,1-3H3;3-5H,15H2,1-2H3
InChIKeyGYYNWNDSWHGFKB-UHFFFAOYSA-N
XLogP5.17
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.39
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(4-chloro-2-fluoro-5-methylphenyl)-5-methylsulfinylpyridazin-3-one
CID 20651389
ethyl 2-[2-chloro-5-(4,5-dimethyl-6-oxopyridazin-1-yl)-4-fluorophenoxy]acetate
CID 59875313
2-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-4,5-dimethylpyridazin-3-one
CID 59875300
2-(5-amino-2-fluoro-4-methylphenyl)-5-methylpyridazin-3-one
CID 68604561
5-bromo-4-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)pyridazin-3-one
CID 22000054
2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde
CID 18689487
2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 18689486
2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 22898321
2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 157392224
2-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 160842098
4,5-dimethyl-2-(4-methylphenyl)pyridazin-3-one
CID 144652032
1-(3-chloro-4-methylphenyl)-5-methylpyrazol-4-amine
CID 60866837

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-4-chloro-2-fluorophenyl)-4,5-dimethylpyridazin-3-one;2-(4-chloro-2-fluoro-5-methylphenyl)-4,5-dimethylpyridazin-3-one?
The IUPAC name of 2-(5-amino-4-chloro-2-fluorophenyl)-4,5-dimethylpyridazin-3-one;2-(4-chloro-2-fluoro-5-methylphenyl)-4,5-dimethylpyridazin-3-one (CID 158408147) is 2-(5-amino-4-chloro-2-fluorophenyl)-4,5-dimethylpyridazin-3-one;2-(4-chloro-2-fluoro-5-methylphenyl)-4,5-dimethylpyridazin-3-one.
What is the SMILES notation for 2-(5-amino-4-chloro-2-fluorophenyl)-4,5-dimethylpyridazin-3-one;2-(4-chloro-2-fluoro-5-methylphenyl)-4,5-dimethylpyridazin-3-one?
The canonical SMILES for 2-(5-amino-4-chloro-2-fluorophenyl)-4,5-dimethylpyridazin-3-one;2-(4-chloro-2-fluoro-5-methylphenyl)-4,5-dimethylpyridazin-3-one is Cc1cc(-n2ncc(C)c(C)c2=O)c(F)cc1Cl.Cc1cnn(-c2cc(N)c(Cl)cc2F)c(=O)c1C.
What is the InChIKey of 2-(5-amino-4-chloro-2-fluorophenyl)-4,5-dimethylpyridazin-3-one;2-(4-chloro-2-fluoro-5-methylphenyl)-4,5-dimethylpyridazin-3-one?
The InChIKey is GYYNWNDSWHGFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O.C12H11ClFN3O/c1-7-4-12(11(15)5-10(7)14)17-13(18)9(3)8(2)6-16-17;1-6-5-16-17(12(18)7(6)2)11-4-10(15)8(13)3-9(11)14/h4-6H,1-3H3;3-5H,15H2,1-2H3.
What are the key properties of 2-(5-amino-4-chloro-2-fluorophenyl)-4,5-dimethylpyridazin-3-one;2-(4-chloro-2-fluoro-5-methylphenyl)-4,5-dimethylpyridazin-3-one?
2-(5-amino-4-chloro-2-fluorophenyl)-4,5-dimethylpyridazin-3-one;2-(4-chloro-2-fluoro-5-methylphenyl)-4,5-dimethylpyridazin-3-one has a molecular weight of 534.39 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-4-chloro-2-fluorophenyl)-4,5-dimethylpyridazin-3-one;2-(4-chloro-2-fluoro-5-methylphenyl)-4,5-dimethylpyridazin-3-one is sourced from PubChem (CID 158408147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).