(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-oxopropoxyiminomethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid

C18H19Cl2N3O6 — CID 173103794

IUPAC(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-oxopropoxyiminomethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESCC(=O)CON=Cc1c(C)nn(C)c1Oc1cc(O[C@@H](C)C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C18H19Cl2N3O6/c1-9(24)8-27-21-7-12-10(2)22-23(4)17(12)29-16-6-15(13(19)5-14(16)20)28-11(3)18(25)26/h5-7,11H,8H2,1-4H3,(H,25,26)/t11-/m0/s1
InChIKeyOMIGNKLTRIMIHP-NSHDSACASA-N
MW444.27 g/mol
LogP3.62
Rot. Bonds9

About (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-oxopropoxyiminomethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid

(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-oxopropoxyiminomethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid (PubChem CID 173103794) has the molecular formula C18H19Cl2N3O6 and a molecular weight of 444.27 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-oxopropoxyiminomethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-oxopropoxyiminomethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
PubChem CID173103794
Molecular FormulaC18H19Cl2N3O6
Molecular Weight444.27 g/mol
Exact Mass443.07
IUPAC Name(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-oxopropoxyiminomethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESCC(=O)CON=Cc1c(C)nn(C)c1Oc1cc(O[C@@H](C)C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C18H19Cl2N3O6/c1-9(24)8-27-21-7-12-10(2)22-23(4)17(12)29-16-6-15(13(19)5-14(16)20)28-11(3)18(25)26/h5-7,11H,8H2,1-4H3,(H,25,26)/t11-/m0/s1
InChIKeyOMIGNKLTRIMIHP-NSHDSACASA-N
XLogP3.62
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-oxopropoxyiminomethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-oxopropoxyiminomethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid (CID 173103794) is (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-oxopropoxyiminomethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-oxopropoxyiminomethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-oxopropoxyiminomethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid is CC(=O)CON=Cc1c(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-[1,3-dimethyl-4-(2-oxopropoxyiminomethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
The InChIKey is OMIGNKLTRIMIHP-NSHDSACASA-N. The full InChI is InChI=1S/C18H19Cl2N3O6/c1-9(24)8-27-21-7-12-10(2)22-23(4)17(12)29-16-6-15(13(19)5-14(16)20)28-11(3)18(25)26/h5-7,11H,8H2,1-4H3,(H,25,26)/t11-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-oxopropoxyiminomethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-oxopropoxyiminomethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid has a molecular weight of 444.27 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-oxopropoxyiminomethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid is sourced from PubChem (CID 173103794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).