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

C17H18ClN3O4 — CID 68708782

IUPAC(2S)-2-[4-chloro-2-(cyanomethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
SMILESCc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(CC#N)cc2Cl)c1C
InChIInChI=1S/C17H18ClN3O4/c1-9-10(2)20-21(4)16(9)25-15-8-14(24-11(3)17(22)23)12(5-6-19)7-13(15)18/h7-8,11H,5H2,1-4H3,(H,22,23)/t11-/m0/s1
InChIKeyMKODZENZIJMKJF-NSHDSACASA-N
MW363.80 g/mol
LogP3.40
Rot. Bonds6

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

(2S)-2-[4-chloro-2-(cyanomethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid (PubChem CID 68708782) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is (2S)-2-[4-chloro-2-(cyanomethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-chloro-2-(cyanomethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
PubChem CID68708782
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name(2S)-2-[4-chloro-2-(cyanomethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
SMILESCc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(CC#N)cc2Cl)c1C
InChIInChI=1S/C17H18ClN3O4/c1-9-10(2)20-21(4)16(9)25-15-8-14(24-11(3)17(22)23)12(5-6-19)7-13(15)18/h7-8,11H,5H2,1-4H3,(H,22,23)/t11-/m0/s1
InChIKeyMKODZENZIJMKJF-NSHDSACASA-N
XLogP3.40
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.40
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-(cyanomethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-chloro-2-(cyanomethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid (CID 68708782) is (2S)-2-[4-chloro-2-(cyanomethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-chloro-2-(cyanomethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-chloro-2-(cyanomethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid is Cc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(CC#N)cc2Cl)c1C.
What is the InChIKey of (2S)-2-[4-chloro-2-(cyanomethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
The InChIKey is MKODZENZIJMKJF-NSHDSACASA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-9-10(2)20-21(4)16(9)25-15-8-14(24-11(3)17(22)23)12(5-6-19)7-13(15)18/h7-8,11H,5H2,1-4H3,(H,22,23)/t11-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-2-(cyanomethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
(2S)-2-[4-chloro-2-(cyanomethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid has a molecular weight of 363.80 g/mol, XLogP of 3.40, 6 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-(cyanomethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid is sourced from PubChem (CID 68708782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).