(2S)-2-[2,4-dichloro-5-[5-cyclopropyl-4-(hydroxyiminomethyl)-2-methylpyrazol-3-yl]sulfanylphenoxy]propanoic acid

C17H17Cl2N3O4S — CID 173103740

IUPAC(2S)-2-[2,4-dichloro-5-[5-cyclopropyl-4-(hydroxyiminomethyl)-2-methylpyrazol-3-yl]sulfanylphenoxy]propanoic acid
SMILESC[C@H](Oc1cc(Sc2c(C=NO)c(C3CC3)nn2C)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C17H17Cl2N3O4S/c1-8(17(23)24)26-13-6-14(12(19)5-11(13)18)27-16-10(7-20-25)15(9-3-4-9)21-22(16)2/h5-9,25H,3-4H2,1-2H3,(H,23,24)/t8-/m0/s1
InChIKeyWIQJIZABLBAVPG-QMMMGPOBSA-N
MW430.31 g/mol
LogP4.42
Rot. Bonds7

About (2S)-2-[2,4-dichloro-5-[5-cyclopropyl-4-(hydroxyiminomethyl)-2-methylpyrazol-3-yl]sulfanylphenoxy]propanoic acid

(2S)-2-[2,4-dichloro-5-[5-cyclopropyl-4-(hydroxyiminomethyl)-2-methylpyrazol-3-yl]sulfanylphenoxy]propanoic acid (PubChem CID 173103740) has the molecular formula C17H17Cl2N3O4S and a molecular weight of 430.31 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-[5-cyclopropyl-4-(hydroxyiminomethyl)-2-methylpyrazol-3-yl]sulfanylphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-[5-cyclopropyl-4-(hydroxyiminomethyl)-2-methylpyrazol-3-yl]sulfanylphenoxy]propanoic acid
PubChem CID173103740
Molecular FormulaC17H17Cl2N3O4S
Molecular Weight430.31 g/mol
Exact Mass429.03
IUPAC Name(2S)-2-[2,4-dichloro-5-[5-cyclopropyl-4-(hydroxyiminomethyl)-2-methylpyrazol-3-yl]sulfanylphenoxy]propanoic acid
SMILESC[C@H](Oc1cc(Sc2c(C=NO)c(C3CC3)nn2C)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C17H17Cl2N3O4S/c1-8(17(23)24)26-13-6-14(12(19)5-11(13)18)27-16-10(7-20-25)15(9-3-4-9)21-22(16)2/h5-9,25H,3-4H2,1-2H3,(H,23,24)/t8-/m0/s1
InChIKeyWIQJIZABLBAVPG-QMMMGPOBSA-N
XLogP4.42
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 54.42
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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Related Compounds

(2R)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid
CID 87544745
(2S)-2-[2,4-dichloro-5-(4-ethenyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid
CID 68711111
(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-[3-(difluoromethyl)-4-(hydroxyiminomethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 91607944
(2S)-2-[2,4-dichloro-5-(5-cyclopropyl-4-ethyl-2-methylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 68713039
(2R)-2-(2,4,5-trichlorophenoxy)propanoic acid
CID 688652
2-(2,4,5-trichlorophenoxy)propanoic acid
CID 21473131
(2S)-2-[2,4-dichloro-5-(4-formyl-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid
CID 87544815
(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-(2-methylindazol-3-yl)oxyphenoxy]propanoic acid
CID 57425002
(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-oxopropoxyiminomethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
CID 173103794
3-cyclopropyl-5-(2,4-dichloro-5-hydroxyphenoxy)-1-methylpyrazole-4-carbaldehyde
CID 87545488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-dichloro-5-[5-cyclopropyl-4-(hydroxyiminomethyl)-2-methylpyrazol-3-yl]sulfanylphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,4-dichloro-5-[5-cyclopropyl-4-(hydroxyiminomethyl)-2-methylpyrazol-3-yl]sulfanylphenoxy]propanoic acid (CID 173103740) is (2S)-2-[2,4-dichloro-5-[5-cyclopropyl-4-(hydroxyiminomethyl)-2-methylpyrazol-3-yl]sulfanylphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-[5-cyclopropyl-4-(hydroxyiminomethyl)-2-methylpyrazol-3-yl]sulfanylphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-[5-cyclopropyl-4-(hydroxyiminomethyl)-2-methylpyrazol-3-yl]sulfanylphenoxy]propanoic acid is C[C@H](Oc1cc(Sc2c(C=NO)c(C3CC3)nn2C)c(Cl)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[2,4-dichloro-5-[5-cyclopropyl-4-(hydroxyiminomethyl)-2-methylpyrazol-3-yl]sulfanylphenoxy]propanoic acid?
The InChIKey is WIQJIZABLBAVPG-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H17Cl2N3O4S/c1-8(17(23)24)26-13-6-14(12(19)5-11(13)18)27-16-10(7-20-25)15(9-3-4-9)21-22(16)2/h5-9,25H,3-4H2,1-2H3,(H,23,24)/t8-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-[5-cyclopropyl-4-(hydroxyiminomethyl)-2-methylpyrazol-3-yl]sulfanylphenoxy]propanoic acid?
(2S)-2-[2,4-dichloro-5-[5-cyclopropyl-4-(hydroxyiminomethyl)-2-methylpyrazol-3-yl]sulfanylphenoxy]propanoic acid has a molecular weight of 430.31 g/mol, XLogP of 4.42, 7 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-[5-cyclopropyl-4-(hydroxyiminomethyl)-2-methylpyrazol-3-yl]sulfanylphenoxy]propanoic acid is sourced from PubChem (CID 173103740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).