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

C16H16Cl2N2O5 — CID 86638231

IUPACmethyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1cc(Oc2c(C=O)c(C)nn2C)c(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2N2O5/c1-8-10(7-21)15(20(3)19-8)25-14-6-13(11(17)5-12(14)18)24-9(2)16(22)23-4/h5-7,9H,1-4H3/t9-/m0/s1
InChIKeyQZLLCEIGPRCKQU-VIFPVBQESA-N
MW387.22 g/mol
LogP3.58
Rot. Bonds6

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

methyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate (PubChem CID 86638231) has the molecular formula C16H16Cl2N2O5 and a molecular weight of 387.22 g/mol. Its IUPAC name is methyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate
PubChem CID86638231
Molecular FormulaC16H16Cl2N2O5
Molecular Weight387.22 g/mol
Exact Mass386.04
IUPAC Namemethyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1cc(Oc2c(C=O)c(C)nn2C)c(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2N2O5/c1-8-10(7-21)15(20(3)19-8)25-14-6-13(11(17)5-12(14)18)24-9(2)16(22)23-4/h5-7,9H,1-4H3/t9-/m0/s1
InChIKeyQZLLCEIGPRCKQU-VIFPVBQESA-N
XLogP3.58
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 91505394
methyl (2S)-2-[2,4-dichloro-5-(4-cyano-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate
CID 86638232
(2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 87545132
(2S)-2-[2,4-dichloro-5-[4-[(E)-hydroxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 87545001
(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68708999
methyl 2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyanilino]-2-oxoacetate
CID 91563626
methyl (2S)-2-[2-chloro-4-ethyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoate
CID 91457448
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
methyl (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 90708700
(2S)-2-[2,4-dichloro-5-(4-formyl-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid
CID 87544815

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate (CID 86638231) is methyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate is COC(=O)[C@H](C)Oc1cc(Oc2c(C=O)c(C)nn2C)c(Cl)cc1Cl.
What is the InChIKey of methyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate?
The InChIKey is QZLLCEIGPRCKQU-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16Cl2N2O5/c1-8-10(7-21)15(20(3)19-8)25-14-6-13(11(17)5-12(14)18)24-9(2)16(22)23-4/h5-7,9H,1-4H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate?
methyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate has a molecular weight of 387.22 g/mol, XLogP of 3.58, 6 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-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate is sourced from PubChem (CID 86638231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).