methyl (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazol-5-yl]oxyphenoxy]propanoate

C18H18Cl2N4O5 — CID 91280886

IUPACmethyl (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazol-5-yl]oxyphenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1cc(Oc2c(-c3nc(C)no3)c(C)nn2C)c(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N4O5/c1-8-15(16-21-10(3)23-29-16)17(24(4)22-8)28-14-7-13(11(19)6-12(14)20)27-9(2)18(25)26-5/h6-7,9H,1-5H3/t9-/m0/s1
InChIKeyXTBBLYYQEMMPHL-VIFPVBQESA-N
MW441.27 g/mol
LogP4.13
Rot. Bonds6

About methyl (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazol-5-yl]oxyphenoxy]propanoate

methyl (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazol-5-yl]oxyphenoxy]propanoate (PubChem CID 91280886) has the molecular formula C18H18Cl2N4O5 and a molecular weight of 441.27 g/mol. Its IUPAC name is methyl (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazol-5-yl]oxyphenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazol-5-yl]oxyphenoxy]propanoate
PubChem CID91280886
Molecular FormulaC18H18Cl2N4O5
Molecular Weight441.27 g/mol
Exact Mass440.07
IUPAC Namemethyl (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazol-5-yl]oxyphenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1cc(Oc2c(-c3nc(C)no3)c(C)nn2C)c(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N4O5/c1-8-15(16-21-10(3)23-29-16)17(24(4)22-8)28-14-7-13(11(19)6-12(14)20)27-9(2)18(25)26-5/h6-7,9H,1-5H3/t9-/m0/s1
InChIKeyXTBBLYYQEMMPHL-VIFPVBQESA-N
XLogP4.13
TPSA101.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazol-5-yl]oxyphenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazol-5-yl]oxyphenoxy]propanoate (CID 91280886) is methyl (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazol-5-yl]oxyphenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazol-5-yl]oxyphenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazol-5-yl]oxyphenoxy]propanoate is COC(=O)[C@H](C)Oc1cc(Oc2c(-c3nc(C)no3)c(C)nn2C)c(Cl)cc1Cl.
What is the InChIKey of methyl (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazol-5-yl]oxyphenoxy]propanoate?
The InChIKey is XTBBLYYQEMMPHL-VIFPVBQESA-N. The full InChI is InChI=1S/C18H18Cl2N4O5/c1-8-15(16-21-10(3)23-29-16)17(24(4)22-8)28-14-7-13(11(19)6-12(14)20)27-9(2)18(25)26-5/h6-7,9H,1-5H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazol-5-yl]oxyphenoxy]propanoate?
methyl (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazol-5-yl]oxyphenoxy]propanoate has a molecular weight of 441.27 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazol-5-yl]oxyphenoxy]propanoate is sourced from PubChem (CID 91280886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).