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

C16H16ClN3O4 — CID 68707481

IUPAC(2S)-2-[4-chloro-2-cyano-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
SMILESCc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(C#N)cc2Cl)c1C
InChIInChI=1S/C16H16ClN3O4/c1-8-9(2)19-20(4)15(8)24-14-6-13(23-10(3)16(21)22)11(7-18)5-12(14)17/h5-6,10H,1-4H3,(H,21,22)/t10-/m0/s1
InChIKeyHMKAEUMITDERNT-JTQLQIEISA-N
MW349.77 g/mol
LogP3.21
Rot. Bonds5

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

(2S)-2-[4-chloro-2-cyano-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid (PubChem CID 68707481) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is (2S)-2-[4-chloro-2-cyano-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-chloro-2-cyano-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
PubChem CID68707481
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name(2S)-2-[4-chloro-2-cyano-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
SMILESCc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(C#N)cc2Cl)c1C
InChIInChI=1S/C16H16ClN3O4/c1-8-9(2)19-20(4)15(8)24-14-6-13(23-10(3)16(21)22)11(7-18)5-12(14)17/h5-6,10H,1-4H3,(H,21,22)/t10-/m0/s1
InChIKeyHMKAEUMITDERNT-JTQLQIEISA-N
XLogP3.21
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-2-cyano-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-chloro-2-cyano-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid (CID 68707481) is (2S)-2-[4-chloro-2-cyano-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-chloro-2-cyano-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-chloro-2-cyano-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid is Cc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(C#N)cc2Cl)c1C.
What is the InChIKey of (2S)-2-[4-chloro-2-cyano-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
The InChIKey is HMKAEUMITDERNT-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-8-9(2)19-20(4)15(8)24-14-6-13(23-10(3)16(21)22)11(7-18)5-12(14)17/h5-6,10H,1-4H3,(H,21,22)/t10-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-2-cyano-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
(2S)-2-[4-chloro-2-cyano-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid has a molecular weight of 349.77 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-2-cyano-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid is sourced from PubChem (CID 68707481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).