5-amino-2-[[3-[(Z)-2-(4-chlorophenyl)-1-fluoroethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one

C16H13ClFN5O2 — CID 169129006

IUPAC5-amino-2-[[3-[(Z)-2-(4-chlorophenyl)-1-fluoroethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
SMILESCc1c(N)cnn(Cc2nc(/C(F)=C/c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C16H13ClFN5O2/c1-9-13(19)7-20-23(16(9)24)8-14-21-15(22-25-14)12(18)6-10-2-4-11(17)5-3-10/h2-7H,8,19H2,1H3/b12-6-
InChIKeyVPJDIDJCJIFDPZ-SDQBBNPISA-N
MW361.76 g/mol
LogP2.69
Rot. Bonds4

About 5-amino-2-[[3-[(Z)-2-(4-chlorophenyl)-1-fluoroethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one

5-amino-2-[[3-[(Z)-2-(4-chlorophenyl)-1-fluoroethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one (PubChem CID 169129006) has the molecular formula C16H13ClFN5O2 and a molecular weight of 361.76 g/mol. Its IUPAC name is 5-amino-2-[[3-[(Z)-2-(4-chlorophenyl)-1-fluoroethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one.

Molecular Properties

Compound Name5-amino-2-[[3-[(Z)-2-(4-chlorophenyl)-1-fluoroethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
PubChem CID169129006
Molecular FormulaC16H13ClFN5O2
Molecular Weight361.76 g/mol
Exact Mass361.07
IUPAC Name5-amino-2-[[3-[(Z)-2-(4-chlorophenyl)-1-fluoroethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
SMILESCc1c(N)cnn(Cc2nc(/C(F)=C/c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C16H13ClFN5O2/c1-9-13(19)7-20-23(16(9)24)8-14-21-15(22-25-14)12(18)6-10-2-4-11(17)5-3-10/h2-7H,8,19H2,1H3/b12-6-
InChIKeyVPJDIDJCJIFDPZ-SDQBBNPISA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[3-[(Z)-2-(4-chlorophenyl)-1-fluoroethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one?
The IUPAC name of 5-amino-2-[[3-[(Z)-2-(4-chlorophenyl)-1-fluoroethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one (CID 169129006) is 5-amino-2-[[3-[(Z)-2-(4-chlorophenyl)-1-fluoroethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one.
What is the SMILES notation for 5-amino-2-[[3-[(Z)-2-(4-chlorophenyl)-1-fluoroethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one?
The canonical SMILES for 5-amino-2-[[3-[(Z)-2-(4-chlorophenyl)-1-fluoroethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one is Cc1c(N)cnn(Cc2nc(/C(F)=C/c3ccc(Cl)cc3)no2)c1=O.
What is the InChIKey of 5-amino-2-[[3-[(Z)-2-(4-chlorophenyl)-1-fluoroethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one?
The InChIKey is VPJDIDJCJIFDPZ-SDQBBNPISA-N. The full InChI is InChI=1S/C16H13ClFN5O2/c1-9-13(19)7-20-23(16(9)24)8-14-21-15(22-25-14)12(18)6-10-2-4-11(17)5-3-10/h2-7H,8,19H2,1H3/b12-6-.
What are the key properties of 5-amino-2-[[3-[(Z)-2-(4-chlorophenyl)-1-fluoroethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one?
5-amino-2-[[3-[(Z)-2-(4-chlorophenyl)-1-fluoroethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one has a molecular weight of 361.76 g/mol, XLogP of 2.69, 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-[(Z)-2-(4-chlorophenyl)-1-fluoroethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one is sourced from PubChem (CID 169129006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).