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

C17H18ClN5O2 — CID 169129069

IUPAC5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
SMILESCc1c(N)cnn(Cc2nc(C[C@H](C)c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C17H18ClN5O2/c1-10(12-3-5-13(18)6-4-12)7-15-21-16(25-22-15)9-23-17(24)11(2)14(19)8-20-23/h3-6,8,10H,7,9,19H2,1-2H3/t10-/m0/s1
InChIKeyIUECPAXWZJGGCW-JTQLQIEISA-N
MW359.82 g/mol
LogP2.56
Rot. Bonds5

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

5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one (PubChem CID 169129069) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is 5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one.

Molecular Properties

Compound Name5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
PubChem CID169129069
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
SMILESCc1c(N)cnn(Cc2nc(C[C@H](C)c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C17H18ClN5O2/c1-10(12-3-5-13(18)6-4-12)7-15-21-16(25-22-15)9-23-17(24)11(2)14(19)8-20-23/h3-6,8,10H,7,9,19H2,1-2H3/t10-/m0/s1
InChIKeyIUECPAXWZJGGCW-JTQLQIEISA-N
XLogP2.56
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 52.56
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-[(2S)-2-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one?
The IUPAC name of 5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one (CID 169129069) is 5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one.
What is the SMILES notation for 5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one?
The canonical SMILES for 5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one is Cc1c(N)cnn(Cc2nc(C[C@H](C)c3ccc(Cl)cc3)no2)c1=O.
What is the InChIKey of 5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one?
The InChIKey is IUECPAXWZJGGCW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18ClN5O2/c1-10(12-3-5-13(18)6-4-12)7-15-21-16(25-22-15)9-23-17(24)11(2)14(19)8-20-23/h3-6,8,10H,7,9,19H2,1-2H3/t10-/m0/s1.
What are the key properties of 5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one?
5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one has a molecular weight of 359.82 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)propyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one is sourced from PubChem (CID 169129069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).