(2S)-2-[5-(4-benzyl-1,3-dimethylpyrazol-5-yl)oxy-2,4-dichlorophenoxy]propanoic acid

C21H20Cl2N2O4 — CID 68714908

IUPAC(2S)-2-[5-(4-benzyl-1,3-dimethylpyrazol-5-yl)oxy-2,4-dichlorophenoxy]propanoic acid
SMILESCc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1Cc1ccccc1
InChIInChI=1S/C21H20Cl2N2O4/c1-12-15(9-14-7-5-4-6-8-14)20(25(3)24-12)29-19-11-18(16(22)10-17(19)23)28-13(2)21(26)27/h4-8,10-11,13H,9H2,1-3H3,(H,26,27)/t13-/m0/s1
InChIKeyWFIDIZRYYQNXSZ-ZDUSSCGKSA-N
MW435.31 g/mol
LogP5.27
Rot. Bonds7

About (2S)-2-[5-(4-benzyl-1,3-dimethylpyrazol-5-yl)oxy-2,4-dichlorophenoxy]propanoic acid

(2S)-2-[5-(4-benzyl-1,3-dimethylpyrazol-5-yl)oxy-2,4-dichlorophenoxy]propanoic acid (PubChem CID 68714908) has the molecular formula C21H20Cl2N2O4 and a molecular weight of 435.31 g/mol. Its IUPAC name is (2S)-2-[5-(4-benzyl-1,3-dimethylpyrazol-5-yl)oxy-2,4-dichlorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-(4-benzyl-1,3-dimethylpyrazol-5-yl)oxy-2,4-dichlorophenoxy]propanoic acid
PubChem CID68714908
Molecular FormulaC21H20Cl2N2O4
Molecular Weight435.31 g/mol
Exact Mass434.08
IUPAC Name(2S)-2-[5-(4-benzyl-1,3-dimethylpyrazol-5-yl)oxy-2,4-dichlorophenoxy]propanoic acid
SMILESCc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1Cc1ccccc1
InChIInChI=1S/C21H20Cl2N2O4/c1-12-15(9-14-7-5-4-6-8-14)20(25(3)24-12)29-19-11-18(16(22)10-17(19)23)28-13(2)21(26)27/h4-8,10-11,13H,9H2,1-3H3,(H,26,27)/t13-/m0/s1
InChIKeyWFIDIZRYYQNXSZ-ZDUSSCGKSA-N
XLogP5.27
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.31
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68709525
2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68711653
methyl (2S)-2-[2,4-dichloro-5-[4-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 90708700
(2S)-2-[2,4-dichloro-5-(2-methylindazol-3-yl)oxyphenoxy]propanoic acid
CID 57425002
(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-[(E)-hydroxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 87545001
methyl (2S)-2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 86638263
methyl (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 91505394
(2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 87545132
(2S)-2-[2-chloro-4-methyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 68713000
(2S)-2-[2,4-dichloro-5-(5-cyclopropyl-4-ethyl-2-methylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 68713039
(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-oxopropoxyiminomethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
CID 173103794

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-benzyl-1,3-dimethylpyrazol-5-yl)oxy-2,4-dichlorophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[5-(4-benzyl-1,3-dimethylpyrazol-5-yl)oxy-2,4-dichlorophenoxy]propanoic acid (CID 68714908) is (2S)-2-[5-(4-benzyl-1,3-dimethylpyrazol-5-yl)oxy-2,4-dichlorophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[5-(4-benzyl-1,3-dimethylpyrazol-5-yl)oxy-2,4-dichlorophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[5-(4-benzyl-1,3-dimethylpyrazol-5-yl)oxy-2,4-dichlorophenoxy]propanoic acid is Cc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1Cc1ccccc1.
What is the InChIKey of (2S)-2-[5-(4-benzyl-1,3-dimethylpyrazol-5-yl)oxy-2,4-dichlorophenoxy]propanoic acid?
The InChIKey is WFIDIZRYYQNXSZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20Cl2N2O4/c1-12-15(9-14-7-5-4-6-8-14)20(25(3)24-12)29-19-11-18(16(22)10-17(19)23)28-13(2)21(26)27/h4-8,10-11,13H,9H2,1-3H3,(H,26,27)/t13-/m0/s1.
What are the key properties of (2S)-2-[5-(4-benzyl-1,3-dimethylpyrazol-5-yl)oxy-2,4-dichlorophenoxy]propanoic acid?
(2S)-2-[5-(4-benzyl-1,3-dimethylpyrazol-5-yl)oxy-2,4-dichlorophenoxy]propanoic acid has a molecular weight of 435.31 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-benzyl-1,3-dimethylpyrazol-5-yl)oxy-2,4-dichlorophenoxy]propanoic acid is sourced from PubChem (CID 68714908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).