methyl (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate

C17H20Cl2N2O5 — CID 91505394

IUPACmethyl (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
SMILESCOCc1c(C)nn(C)c1Oc1cc(O[C@@H](C)C(=O)OC)c(Cl)cc1Cl
InChIInChI=1S/C17H20Cl2N2O5/c1-9-11(8-23-4)16(21(3)20-9)26-15-7-14(12(18)6-13(15)19)25-10(2)17(22)24-5/h6-7,10H,8H2,1-5H3/t10-/m0/s1
InChIKeyIXFWISTWOGNTGS-JTQLQIEISA-N
MW403.26 g/mol
LogP3.91
Rot. Bonds7

About methyl (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate

methyl (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate (PubChem CID 91505394) has the molecular formula C17H20Cl2N2O5 and a molecular weight of 403.26 g/mol. Its IUPAC name is methyl (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
PubChem CID91505394
Molecular FormulaC17H20Cl2N2O5
Molecular Weight403.26 g/mol
Exact Mass402.07
IUPAC Namemethyl (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
SMILESCOCc1c(C)nn(C)c1Oc1cc(O[C@@H](C)C(=O)OC)c(Cl)cc1Cl
InChIInChI=1S/C17H20Cl2N2O5/c1-9-11(8-23-4)16(21(3)20-9)26-15-7-14(12(18)6-13(15)19)25-10(2)17(22)24-5/h6-7,10H,8H2,1-5H3/t10-/m0/s1
InChIKeyIXFWISTWOGNTGS-JTQLQIEISA-N
XLogP3.91
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 86638263
methyl (2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 86638269
methyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate
CID 86638231
methyl (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 90708700
methyl (2S)-2-[2,4-dichloro-5-(4-cyano-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate
CID 86638232
2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68711653
methyl (2S)-2-[2-chloro-4-ethyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoate
CID 91457448
(2S)-2-[5-(4-benzyl-1,3-dimethylpyrazol-5-yl)oxy-2,4-dichlorophenoxy]propanoic acid
CID 68714908
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
(2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68711592
(2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68709525
(2S)-2-[2,4-dichloro-5-(3-ethoxycarbonyl-1,4-dimethylpyrazol-5-yl)oxyphenoxy]propanoic acid
CID 68714005

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate (CID 91505394) is methyl (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate is COCc1c(C)nn(C)c1Oc1cc(O[C@@H](C)C(=O)OC)c(Cl)cc1Cl.
What is the InChIKey of methyl (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate?
The InChIKey is IXFWISTWOGNTGS-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20Cl2N2O5/c1-9-11(8-23-4)16(21(3)20-9)26-15-7-14(12(18)6-13(15)19)25-10(2)17(22)24-5/h6-7,10H,8H2,1-5H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate?
methyl (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate has a molecular weight of 403.26 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate is sourced from PubChem (CID 91505394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).