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

C15H15Cl2N3O5 — CID 87545001

IUPAC(2S)-2-[2,4-dichloro-5-[4-[(E)-hydroxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESCc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1/C=N/O
InChIInChI=1S/C15H15Cl2N3O5/c1-7-9(6-18-23)14(20(3)19-7)25-13-5-12(10(16)4-11(13)17)24-8(2)15(21)22/h4-6,8,23H,1-3H3,(H,21,22)/b18-6+/t8-/m0/s1
InChIKeyNRVGLCLFZQHMIX-XXSJOENDSA-N
MW388.21 g/mol
LogP3.49
Rot. Bonds6

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

(2S)-2-[2,4-dichloro-5-[4-[(E)-hydroxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid (PubChem CID 87545001) has the molecular formula C15H15Cl2N3O5 and a molecular weight of 388.21 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-[4-[(E)-hydroxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-[4-[(E)-hydroxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
PubChem CID87545001
Molecular FormulaC15H15Cl2N3O5
Molecular Weight388.21 g/mol
Exact Mass387.04
IUPAC Name(2S)-2-[2,4-dichloro-5-[4-[(E)-hydroxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESCc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1/C=N/O
InChIInChI=1S/C15H15Cl2N3O5/c1-7-9(6-18-23)14(20(3)19-7)25-13-5-12(10(16)4-11(13)17)24-8(2)15(21)22/h4-6,8,23H,1-3H3,(H,21,22)/b18-6+/t8-/m0/s1
InChIKeyNRVGLCLFZQHMIX-XXSJOENDSA-N
XLogP3.49
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-dichloro-5-[4-[(E)-hydroxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,4-dichloro-5-[4-[(E)-hydroxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid (CID 87545001) is (2S)-2-[2,4-dichloro-5-[4-[(E)-hydroxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-[4-[(E)-hydroxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-[4-[(E)-hydroxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid is Cc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1/C=N/O.
What is the InChIKey of (2S)-2-[2,4-dichloro-5-[4-[(E)-hydroxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The InChIKey is NRVGLCLFZQHMIX-XXSJOENDSA-N. The full InChI is InChI=1S/C15H15Cl2N3O5/c1-7-9(6-18-23)14(20(3)19-7)25-13-5-12(10(16)4-11(13)17)24-8(2)15(21)22/h4-6,8,23H,1-3H3,(H,21,22)/b18-6+/t8-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-[4-[(E)-hydroxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
(2S)-2-[2,4-dichloro-5-[4-[(E)-hydroxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid has a molecular weight of 388.21 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 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)-hydroxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid is sourced from PubChem (CID 87545001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).