5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trideuteriomethyl)pyridazin-3-one

C16H16ClN5O3 — CID 176733417

IUPAC5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trideuteriomethyl)pyridazin-3-one
SMILES[2H]C([2H])([2H])c1c(N)cnn(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C16H16ClN5O3/c1-9-12(18)7-19-22(16(9)24)8-15-20-14(21-25-15)6-13(23)10-2-4-11(17)5-3-10/h2-5,7,13,23H,6,8,18H2,1H3/t13-/m0/s1/i1D3
InChIKeyZYUCBZHWFBHYHE-FUPFOCIHSA-N
MW364.81 g/mol
LogP1.49
Rot. Bonds6

About 5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trideuteriomethyl)pyridazin-3-one

5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trideuteriomethyl)pyridazin-3-one (PubChem CID 176733417) has the molecular formula C16H16ClN5O3 and a molecular weight of 364.81 g/mol. Its IUPAC name is 5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trideuteriomethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trideuteriomethyl)pyridazin-3-one
PubChem CID176733417
Molecular FormulaC16H16ClN5O3
Molecular Weight364.81 g/mol
Exact Mass364.11
IUPAC Name5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trideuteriomethyl)pyridazin-3-one
SMILES[2H]C([2H])([2H])c1c(N)cnn(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C16H16ClN5O3/c1-9-12(18)7-19-22(16(9)24)8-15-20-14(21-25-15)6-13(23)10-2-4-11(17)5-3-10/h2-5,7,13,23H,6,8,18H2,1H3/t13-/m0/s1/i1D3
InChIKeyZYUCBZHWFBHYHE-FUPFOCIHSA-N
XLogP1.49
TPSA120.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trideuteriomethyl)pyridazin-3-one?
The IUPAC name of 5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trideuteriomethyl)pyridazin-3-one (CID 176733417) is 5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trideuteriomethyl)pyridazin-3-one.
What is the SMILES notation for 5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trideuteriomethyl)pyridazin-3-one?
The canonical SMILES for 5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trideuteriomethyl)pyridazin-3-one is [2H]C([2H])([2H])c1c(N)cnn(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c1=O.
What is the InChIKey of 5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trideuteriomethyl)pyridazin-3-one?
The InChIKey is ZYUCBZHWFBHYHE-FUPFOCIHSA-N. The full InChI is InChI=1S/C16H16ClN5O3/c1-9-12(18)7-19-22(16(9)24)8-15-20-14(21-25-15)6-13(23)10-2-4-11(17)5-3-10/h2-5,7,13,23H,6,8,18H2,1H3/t13-/m0/s1/i1D3.
What are the key properties of 5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trideuteriomethyl)pyridazin-3-one?
5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trideuteriomethyl)pyridazin-3-one has a molecular weight of 364.81 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trideuteriomethyl)pyridazin-3-one is sourced from PubChem (CID 176733417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).