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

C15H13Cl2F2N3O5 — CID 91607944

IUPAC(2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-(hydroxyiminomethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESC[C@H](Oc1cc(Oc2c(C=NO)c(C(F)F)nn2C)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C15H13Cl2F2N3O5/c1-6(15(23)24)26-10-4-11(9(17)3-8(10)16)27-14-7(5-20-25)12(13(18)19)21-22(14)2/h3-6,13,25H,1-2H3,(H,23,24)/t6-/m0/s1
InChIKeyZXJAKHMAFPCBPQ-LURJTMIESA-N
MW424.19 g/mol
LogP4.12
Rot. Bonds7

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

(2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-(hydroxyiminomethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid (PubChem CID 91607944) has the molecular formula C15H13Cl2F2N3O5 and a molecular weight of 424.19 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-(hydroxyiminomethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-(hydroxyiminomethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid
PubChem CID91607944
Molecular FormulaC15H13Cl2F2N3O5
Molecular Weight424.19 g/mol
Exact Mass423.02
IUPAC Name(2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-(hydroxyiminomethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESC[C@H](Oc1cc(Oc2c(C=NO)c(C(F)F)nn2C)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C15H13Cl2F2N3O5/c1-6(15(23)24)26-10-4-11(9(17)3-8(10)16)27-14-7(5-20-25)12(13(18)19)21-22(14)2/h3-6,13,25H,1-2H3,(H,23,24)/t6-/m0/s1
InChIKeyZXJAKHMAFPCBPQ-LURJTMIESA-N
XLogP4.12
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.19
LogP ≤ 54.12
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

(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-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 87545132
(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-oxopropoxyiminomethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
CID 173103794
(2S)-2-[2,4-dichloro-5-(4-formyl-1-methyl-3-propylpyrazol-5-yl)oxyphenoxy]propanoic acid
CID 87544815
2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68711653
(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68708999
(2S)-2-[2,4-dichloro-5-[4-ethenyl-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68710540
(2S)-2-[2,4-dichloro-5-(2-methylindazol-3-yl)oxyphenoxy]propanoic acid
CID 57425002
(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-[5-cyclopropyl-4-(hydroxyiminomethyl)-2-methylpyrazol-3-yl]sulfanylphenoxy]propanoic acid
CID 173103740
(2S)-2-[2,4-dichloro-5-[4-(hydrazinecarbonyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68711592
(2S)-2-[2,4-dichloro-5-(3-ethoxycarbonyl-1,4-dimethylpyrazol-5-yl)oxyphenoxy]propanoic acid
CID 68714005

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-(hydroxyiminomethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-(hydroxyiminomethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid (CID 91607944) is (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-(hydroxyiminomethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-(hydroxyiminomethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-(hydroxyiminomethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid is C[C@H](Oc1cc(Oc2c(C=NO)c(C(F)F)nn2C)c(Cl)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-(hydroxyiminomethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The InChIKey is ZXJAKHMAFPCBPQ-LURJTMIESA-N. The full InChI is InChI=1S/C15H13Cl2F2N3O5/c1-6(15(23)24)26-10-4-11(9(17)3-8(10)16)27-14-7(5-20-25)12(13(18)19)21-22(14)2/h3-6,13,25H,1-2H3,(H,23,24)/t6-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-(hydroxyiminomethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid?
(2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-(hydroxyiminomethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid has a molecular weight of 424.19 g/mol, XLogP of 4.12, 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-[3-(difluoromethyl)-4-(hydroxyiminomethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid is sourced from PubChem (CID 91607944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).