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

C15H16Cl2N2O5 — CID 68711653

IUPAC2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESCc1nn(C)c(Oc2cc(OC(C)C(=O)O)c(Cl)cc2Cl)c1CO
InChIInChI=1S/C15H16Cl2N2O5/c1-7-9(6-20)14(19(3)18-7)24-13-5-12(10(16)4-11(13)17)23-8(2)15(21)22/h4-5,8,20H,6H2,1-3H3,(H,21,22)
InChIKeyLXLNJGSDLGQODG-UHFFFAOYSA-N
MW375.21 g/mol
LogP3.17
Rot. Bonds6

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

2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid (PubChem CID 68711653) has the molecular formula C15H16Cl2N2O5 and a molecular weight of 375.21 g/mol. Its IUPAC name is 2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
PubChem CID68711653
Molecular FormulaC15H16Cl2N2O5
Molecular Weight375.21 g/mol
Exact Mass374.04
IUPAC Name2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESCc1nn(C)c(Oc2cc(OC(C)C(=O)O)c(Cl)cc2Cl)c1CO
InChIInChI=1S/C15H16Cl2N2O5/c1-7-9(6-20)14(19(3)18-7)24-13-5-12(10(16)4-11(13)17)23-8(2)15(21)22/h4-5,8,20H,6H2,1-3H3,(H,21,22)
InChIKeyLXLNJGSDLGQODG-UHFFFAOYSA-N
XLogP3.17
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 86638263
(2S)-2-[5-(4-benzyl-1,3-dimethylpyrazol-5-yl)oxy-2,4-dichlorophenoxy]propanoic acid
CID 68714908
(2S)-2-[4-chloro-2-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 68709337
(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-[(4-cyanophenyl)methyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68709525
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)-hydroxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 87545001
(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-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 87545132
(2S)-2-[2,4-dichloro-5-(3-ethoxycarbonyl-1,4-dimethylpyrazol-5-yl)oxyphenoxy]propanoic acid
CID 68714005
(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68708999

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The IUPAC name of 2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid (CID 68711653) is 2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid.
What is the SMILES notation for 2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The canonical SMILES for 2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid is Cc1nn(C)c(Oc2cc(OC(C)C(=O)O)c(Cl)cc2Cl)c1CO.
What is the InChIKey of 2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The InChIKey is LXLNJGSDLGQODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O5/c1-7-9(6-20)14(19(3)18-7)24-13-5-12(10(16)4-11(13)17)23-8(2)15(21)22/h4-5,8,20H,6H2,1-3H3,(H,21,22).
What are the key properties of 2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid has a molecular weight of 375.21 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid is sourced from PubChem (CID 68711653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).