(2S)-2-[2-chloro-4-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid

C13H13ClN2O3 — CID 125440098

IUPAC(2S)-2-[2-chloro-4-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid
SMILESCc1[nH]ncc1-c1ccc(O[C@@H](C)C(=O)O)c(Cl)c1
InChIInChI=1S/C13H13ClN2O3/c1-7-10(6-15-16-7)9-3-4-12(11(14)5-9)19-8(2)13(17)18/h3-6,8H,1-2H3,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyVLXIOKQKZAYDEK-QMMMGPOBSA-N
MW280.71 g/mol
LogP2.89
Rot. Bonds4

About (2S)-2-[2-chloro-4-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid

(2S)-2-[2-chloro-4-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid (PubChem CID 125440098) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is (2S)-2-[2-chloro-4-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-chloro-4-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid
PubChem CID125440098
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name(2S)-2-[2-chloro-4-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid
SMILESCc1[nH]ncc1-c1ccc(O[C@@H](C)C(=O)O)c(Cl)c1
InChIInChI=1S/C13H13ClN2O3/c1-7-10(6-15-16-7)9-3-4-12(11(14)5-9)19-8(2)13(17)18/h3-6,8H,1-2H3,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyVLXIOKQKZAYDEK-QMMMGPOBSA-N
XLogP2.89
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid
CID 122571803
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
2-(4-tert-butyl-2-chlorophenoxy)propanoic acid
CID 54793047
(2S)-2-(4-acetamido-2-chlorophenoxy)propanoic acid
CID 67926622
2-(2,4,5-trichlorophenoxy)propanoic acid
CID 21473131
(2R)-2-(2,4,5-trichlorophenoxy)propanoic acid
CID 688652
(2S)-2-(1H-indazol-4-yloxy)propanoic acid
CID 137347017
2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
CID 76914346
azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687
(2R)-2-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]propanoic acid
CID 124566804
6-(5-methyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid
CID 154942037

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-chloro-4-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-chloro-4-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid (CID 125440098) is (2S)-2-[2-chloro-4-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-chloro-4-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-chloro-4-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid is Cc1[nH]ncc1-c1ccc(O[C@@H](C)C(=O)O)c(Cl)c1.
What is the InChIKey of (2S)-2-[2-chloro-4-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid?
The InChIKey is VLXIOKQKZAYDEK-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-7-10(6-15-16-7)9-3-4-12(11(14)5-9)19-8(2)13(17)18/h3-6,8H,1-2H3,(H,15,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[2-chloro-4-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid?
(2S)-2-[2-chloro-4-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid has a molecular weight of 280.71 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-chloro-4-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid is sourced from PubChem (CID 125440098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).