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

C16H15ClFN5O3 — CID 169129061

IUPAC5-amino-2-[[3-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
SMILESCc1c(N)cnn(Cc2nc(C[C@H](O)c3ccc(Cl)c(F)c3)no2)c1=O
InChIInChI=1S/C16H15ClFN5O3/c1-8-12(19)6-20-23(16(8)25)7-15-21-14(22-26-15)5-13(24)9-2-3-10(17)11(18)4-9/h2-4,6,13,24H,5,7,19H2,1H3/t13-/m0/s1
InChIKeyULBRSEVBKNHDIP-ZDUSSCGKSA-N
MW379.78 g/mol
LogP1.63
Rot. Bonds5

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

5-amino-2-[[3-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one (PubChem CID 169129061) has the molecular formula C16H15ClFN5O3 and a molecular weight of 379.78 g/mol. Its IUPAC name is 5-amino-2-[[3-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one.

Molecular Properties

Compound Name5-amino-2-[[3-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
PubChem CID169129061
Molecular FormulaC16H15ClFN5O3
Molecular Weight379.78 g/mol
Exact Mass379.08
IUPAC Name5-amino-2-[[3-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
SMILESCc1c(N)cnn(Cc2nc(C[C@H](O)c3ccc(Cl)c(F)c3)no2)c1=O
InChIInChI=1S/C16H15ClFN5O3/c1-8-12(19)6-20-23(16(8)25)7-15-21-14(22-26-15)5-13(24)9-2-3-10(17)11(18)4-9/h2-4,6,13,24H,5,7,19H2,1H3/t13-/m0/s1
InChIKeyULBRSEVBKNHDIP-ZDUSSCGKSA-N
XLogP1.63
TPSA120.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.78
LogP ≤ 51.63
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-chloro-3-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one?
The IUPAC name of 5-amino-2-[[3-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one (CID 169129061) is 5-amino-2-[[3-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one.
What is the SMILES notation for 5-amino-2-[[3-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one?
The canonical SMILES for 5-amino-2-[[3-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one is Cc1c(N)cnn(Cc2nc(C[C@H](O)c3ccc(Cl)c(F)c3)no2)c1=O.
What is the InChIKey of 5-amino-2-[[3-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one?
The InChIKey is ULBRSEVBKNHDIP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15ClFN5O3/c1-8-12(19)6-20-23(16(8)25)7-15-21-14(22-26-15)5-13(24)9-2-3-10(17)11(18)4-9/h2-4,6,13,24H,5,7,19H2,1H3/t13-/m0/s1.
What are the key properties of 5-amino-2-[[3-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one?
5-amino-2-[[3-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one has a molecular weight of 379.78 g/mol, XLogP of 1.63, 5 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-chloro-3-fluorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one is sourced from PubChem (CID 169129061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).