(2S)-2-[2-chloro-4-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid

C16H19ClN2O5 — CID 68706121

IUPAC(2S)-2-[2-chloro-4-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
SMILESCc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2CO)c1C
InChIInChI=1S/C16H19ClN2O5/c1-8-9(2)18-19(4)15(8)24-13-6-14(23-10(3)16(21)22)12(17)5-11(13)7-20/h5-6,10,20H,7H2,1-4H3,(H,21,22)/t10-/m0/s1
InChIKeyYAYIVNRJZXUVTH-JTQLQIEISA-N
MW354.79 g/mol
LogP2.83
Rot. Bonds6

About (2S)-2-[2-chloro-4-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid

(2S)-2-[2-chloro-4-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid (PubChem CID 68706121) has the molecular formula C16H19ClN2O5 and a molecular weight of 354.79 g/mol. Its IUPAC name is (2S)-2-[2-chloro-4-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-chloro-4-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
PubChem CID68706121
Molecular FormulaC16H19ClN2O5
Molecular Weight354.79 g/mol
Exact Mass354.10
IUPAC Name(2S)-2-[2-chloro-4-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
SMILESCc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2CO)c1C
InChIInChI=1S/C16H19ClN2O5/c1-8-9(2)18-19(4)15(8)24-13-6-14(23-10(3)16(21)22)12(17)5-11(13)7-20/h5-6,10,20H,7H2,1-4H3,(H,21,22)/t10-/m0/s1
InChIKeyYAYIVNRJZXUVTH-JTQLQIEISA-N
XLogP2.83
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-chloro-4-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-chloro-4-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid (CID 68706121) is (2S)-2-[2-chloro-4-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-chloro-4-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-chloro-4-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid is Cc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2CO)c1C.
What is the InChIKey of (2S)-2-[2-chloro-4-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
The InChIKey is YAYIVNRJZXUVTH-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19ClN2O5/c1-8-9(2)18-19(4)15(8)24-13-6-14(23-10(3)16(21)22)12(17)5-11(13)7-20/h5-6,10,20H,7H2,1-4H3,(H,21,22)/t10-/m0/s1.
What are the key properties of (2S)-2-[2-chloro-4-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
(2S)-2-[2-chloro-4-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid has a molecular weight of 354.79 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-chloro-4-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid is sourced from PubChem (CID 68706121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).