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

C19H25ClN2O6S — CID 68711597

IUPAC(2S)-2-[4-chloro-2-(3-methylsulfonylpropyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
SMILESCc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(CCCS(C)(=O)=O)cc2Cl)c1C
InChIInChI=1S/C19H25ClN2O6S/c1-11-12(2)21-22(4)18(11)28-17-10-16(27-13(3)19(23)24)14(9-15(17)20)7-6-8-29(5,25)26/h9-10,13H,6-8H2,1-5H3,(H,23,24)/t13-/m0/s1
InChIKeyRGAAJSXVLLIYMZ-ZDUSSCGKSA-N
MW444.94 g/mol
LogP3.31
Rot. Bonds9

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

(2S)-2-[4-chloro-2-(3-methylsulfonylpropyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid (PubChem CID 68711597) has the molecular formula C19H25ClN2O6S and a molecular weight of 444.94 g/mol. Its IUPAC name is (2S)-2-[4-chloro-2-(3-methylsulfonylpropyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-chloro-2-(3-methylsulfonylpropyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
PubChem CID68711597
Molecular FormulaC19H25ClN2O6S
Molecular Weight444.94 g/mol
Exact Mass444.11
IUPAC Name(2S)-2-[4-chloro-2-(3-methylsulfonylpropyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
SMILESCc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(CCCS(C)(=O)=O)cc2Cl)c1C
InChIInChI=1S/C19H25ClN2O6S/c1-11-12(2)21-22(4)18(11)28-17-10-16(27-13(3)19(23)24)14(9-15(17)20)7-6-8-29(5,25)26/h9-10,13H,6-8H2,1-5H3,(H,23,24)/t13-/m0/s1
InChIKeyRGAAJSXVLLIYMZ-ZDUSSCGKSA-N
XLogP3.31
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[2,4-dichloro-5-[5-(difluoromethyl)-4-ethyl-2-methylpyrazol-3-yl]oxyphenoxy]propanoic acid
CID 68712957
(2S)-2-{2,4-Dichloro-5-[(1,3,4-trimethyl-1H-pyrazol-5-yl)oxy]phenoxy}propionic acid
CID 25001905
(2S)-2-{2,4-dichloro-5-[(1,3-dimethyl-4-vinyl-1H-pyrazol-5-yl)oxy]phenoxy}propionic acid
CID 25001906
(2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)oxy]phenoxy]propanoic acid
CID 25001907
(2S)-2-[2-chloro-4-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 68706121
2-[2,4-Dichloro-5-(1,3-dimethyl-4-propylpyrazol-5-yl)oxyphenoxy]propanoic acid
CID 68706924
(2S)-2-{4-chloro-2-cyano-5-[(1,3,4-trimethyl-1H-pyrazol-5-yl)oxy]phenoxy}propionic acid
CID 68707481
(2S)-2-[4-chloro-2-(cyanomethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 68708782
(2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68708997
(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-[(E)-2-sulfamoylethenyl]pyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68708998
(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68708999
(2S)-2-[2,4-dichloro-5-(4-ethyl-1-methyl-3-propan-2-ylpyrazol-5-yl)oxyphenoxy]propanoic acid
CID 68709042

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-2-(3-methylsulfonylpropyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-chloro-2-(3-methylsulfonylpropyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid (CID 68711597) is (2S)-2-[4-chloro-2-(3-methylsulfonylpropyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-chloro-2-(3-methylsulfonylpropyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-chloro-2-(3-methylsulfonylpropyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid is Cc1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(CCCS(C)(=O)=O)cc2Cl)c1C.
What is the InChIKey of (2S)-2-[4-chloro-2-(3-methylsulfonylpropyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
The InChIKey is RGAAJSXVLLIYMZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25ClN2O6S/c1-11-12(2)21-22(4)18(11)28-17-10-16(27-13(3)19(23)24)14(9-15(17)20)7-6-8-29(5,25)26/h9-10,13H,6-8H2,1-5H3,(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-2-(3-methylsulfonylpropyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid?
(2S)-2-[4-chloro-2-(3-methylsulfonylpropyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid has a molecular weight of 444.94 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-2-(3-methylsulfonylpropyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid is sourced from PubChem (CID 68711597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).