5-amino-2-[[3-[(E)-2-(4-chloro-3-fluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one

C16H13ClFN5O2 — CID 169128790

IUPAC5-amino-2-[[3-[(E)-2-(4-chloro-3-fluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
SMILESCc1c(N)cnn(Cc2nc(/C=C/c3ccc(Cl)c(F)c3)no2)c1=O
InChIInChI=1S/C16H13ClFN5O2/c1-9-13(19)7-20-23(16(9)24)8-15-21-14(22-25-15)5-3-10-2-4-11(17)12(18)6-10/h2-7H,8,19H2,1H3/b5-3+
InChIKeyULJBPIIKIXRRJB-HWKANZROSA-N
MW361.76 g/mol
LogP2.53
Rot. Bonds4

About 5-amino-2-[[3-[(E)-2-(4-chloro-3-fluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one

5-amino-2-[[3-[(E)-2-(4-chloro-3-fluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one (PubChem CID 169128790) has the molecular formula C16H13ClFN5O2 and a molecular weight of 361.76 g/mol. Its IUPAC name is 5-amino-2-[[3-[(E)-2-(4-chloro-3-fluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one.

Molecular Properties

Compound Name5-amino-2-[[3-[(E)-2-(4-chloro-3-fluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
PubChem CID169128790
Molecular FormulaC16H13ClFN5O2
Molecular Weight361.76 g/mol
Exact Mass361.07
IUPAC Name5-amino-2-[[3-[(E)-2-(4-chloro-3-fluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
SMILESCc1c(N)cnn(Cc2nc(/C=C/c3ccc(Cl)c(F)c3)no2)c1=O
InChIInChI=1S/C16H13ClFN5O2/c1-9-13(19)7-20-23(16(9)24)8-15-21-14(22-25-15)5-3-10-2-4-11(17)12(18)6-10/h2-7H,8,19H2,1H3/b5-3+
InChIKeyULJBPIIKIXRRJB-HWKANZROSA-N
XLogP2.53
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-amino-2-[[3-[(E)-2-(4-chloro-3-fluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-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

US10239861, Example 55
CID 134236235
2-({3-[2-(4-Chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one
CID 169128871
5-amino-2-[[3-[(1R,2R)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
CID 169128932
5-amino-2-[[3-[(1S,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
CID 169128939
5-amino-2-[[3-[(1R,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
CID 169129045
(S)-5-amino-2-((3-(2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl)methyl)-4-methylpyridazin-3(2H)-one
CID 169129061
5-amino-2-[[3-[(1S,2R)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
CID 170091277
6-(4-Chloro-3-fluorophenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 58044564
2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 137426233
6-Amino-5-[amino(methyl)amino]-3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one
CID 142422042
5-amino-2-[[3-[(1R)-2-(4-chlorophenyl)-1-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
CID 169128879
5-Amino-2-[[3-[2-(4-chlorophenyl)-1-fluoroethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
CID 169128899

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[3-[(E)-2-(4-chloro-3-fluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one?
The IUPAC name of 5-amino-2-[[3-[(E)-2-(4-chloro-3-fluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one (CID 169128790) is 5-amino-2-[[3-[(E)-2-(4-chloro-3-fluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one.
What is the SMILES notation for 5-amino-2-[[3-[(E)-2-(4-chloro-3-fluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one?
The canonical SMILES for 5-amino-2-[[3-[(E)-2-(4-chloro-3-fluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one is Cc1c(N)cnn(Cc2nc(/C=C/c3ccc(Cl)c(F)c3)no2)c1=O.
What is the InChIKey of 5-amino-2-[[3-[(E)-2-(4-chloro-3-fluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one?
The InChIKey is ULJBPIIKIXRRJB-HWKANZROSA-N. The full InChI is InChI=1S/C16H13ClFN5O2/c1-9-13(19)7-20-23(16(9)24)8-15-21-14(22-25-15)5-3-10-2-4-11(17)12(18)6-10/h2-7H,8,19H2,1H3/b5-3+.
What are the key properties of 5-amino-2-[[3-[(E)-2-(4-chloro-3-fluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one?
5-amino-2-[[3-[(E)-2-(4-chloro-3-fluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one has a molecular weight of 361.76 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[3-[(E)-2-(4-chloro-3-fluorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one is sourced from PubChem (CID 169128790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).