(2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid

C16H17Cl2N3O5 — CID 87545132

IUPAC(2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESCO/N=C/c1c(C)nn(C)c1Oc1cc(O[C@@H](C)C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2N3O5/c1-8-10(7-19-24-4)15(21(3)20-8)26-14-6-13(11(17)5-12(14)18)25-9(2)16(22)23/h5-7,9H,1-4H3,(H,22,23)/b19-7+/t9-/m0/s1
InChIKeyXPUXTXVCSHPHSH-YIFSTYHKSA-N
MW402.23 g/mol
LogP3.66
Rot. Bonds7

About (2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid

(2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid (PubChem CID 87545132) has the molecular formula C16H17Cl2N3O5 and a molecular weight of 402.23 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
PubChem CID87545132
Molecular FormulaC16H17Cl2N3O5
Molecular Weight402.23 g/mol
Exact Mass401.05
IUPAC Name(2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESCO/N=C/c1c(C)nn(C)c1Oc1cc(O[C@@H](C)C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2N3O5/c1-8-10(7-19-24-4)15(21(3)20-8)26-14-6-13(11(17)5-12(14)18)25-9(2)16(22)23/h5-7,9H,1-4H3,(H,22,23)/b19-7+/t9-/m0/s1
InChIKeyXPUXTXVCSHPHSH-YIFSTYHKSA-N
XLogP3.66
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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-oxopropoxyiminomethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
CID 173103794
(2S)-2-[2-chloro-4-[(E)-methoxyiminomethyl]-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 87545655
(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68708999
methyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate
CID 86638231
2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68711653
(2S)-2-[2-chloro-4-methyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 68713000
(2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-(hydroxyiminomethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 91607944
(2S)-2-[5-(4-benzyl-1,3-dimethylpyrazol-5-yl)oxy-2,4-dichlorophenoxy]propanoic acid
CID 68714908
(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-ethenyl-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68710540
(2S)-2-[4-chloro-2-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 68709337

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid (CID 87545132) is (2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid is CO/N=C/c1c(C)nn(C)c1Oc1cc(O[C@@H](C)C(=O)O)c(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The InChIKey is XPUXTXVCSHPHSH-YIFSTYHKSA-N. The full InChI is InChI=1S/C16H17Cl2N3O5/c1-8-10(7-19-24-4)15(21(3)20-8)26-14-6-13(11(17)5-12(14)18)25-9(2)16(22)23/h5-7,9H,1-4H3,(H,22,23)/b19-7+/t9-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
(2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid has a molecular weight of 402.23 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid is sourced from PubChem (CID 87545132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).