2-[2-ethyl-5-hydroxy-4-[4-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]phenoxy]propanoic acid

C18H19N3O4S — CID 135736758

IUPAC2-[2-ethyl-5-hydroxy-4-[4-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]phenoxy]propanoic acid
SMILESCCc1cc(-c2[nH]ncc2-c2cnc(C)s2)c(O)cc1OC(C)C(=O)O
InChIInChI=1S/C18H19N3O4S/c1-4-11-5-12(14(22)6-15(11)25-9(2)18(23)24)17-13(7-20-21-17)16-8-19-10(3)26-16/h5-9,22H,4H2,1-3H3,(H,20,21)(H,23,24)
InChIKeyFPMVVQJTHLIGSC-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.63
Rot. Bonds6

About 2-[2-ethyl-5-hydroxy-4-[4-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]phenoxy]propanoic acid

2-[2-ethyl-5-hydroxy-4-[4-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]phenoxy]propanoic acid (PubChem CID 135736758) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[2-ethyl-5-hydroxy-4-[4-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-ethyl-5-hydroxy-4-[4-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]phenoxy]propanoic acid
PubChem CID135736758
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name2-[2-ethyl-5-hydroxy-4-[4-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]phenoxy]propanoic acid
SMILESCCc1cc(-c2[nH]ncc2-c2cnc(C)s2)c(O)cc1OC(C)C(=O)O
InChIInChI=1S/C18H19N3O4S/c1-4-11-5-12(14(22)6-15(11)25-9(2)18(23)24)17-13(7-20-21-17)16-8-19-10(3)26-16/h5-9,22H,4H2,1-3H3,(H,20,21)(H,23,24)
InChIKeyFPMVVQJTHLIGSC-UHFFFAOYSA-N
XLogP3.63
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-5-hydroxy-4-[4-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-ethyl-5-hydroxy-4-[4-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]phenoxy]propanoic acid (CID 135736758) is 2-[2-ethyl-5-hydroxy-4-[4-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-ethyl-5-hydroxy-4-[4-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-ethyl-5-hydroxy-4-[4-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]phenoxy]propanoic acid is CCc1cc(-c2[nH]ncc2-c2cnc(C)s2)c(O)cc1OC(C)C(=O)O.
What is the InChIKey of 2-[2-ethyl-5-hydroxy-4-[4-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]phenoxy]propanoic acid?
The InChIKey is FPMVVQJTHLIGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-4-11-5-12(14(22)6-15(11)25-9(2)18(23)24)17-13(7-20-21-17)16-8-19-10(3)26-16/h5-9,22H,4H2,1-3H3,(H,20,21)(H,23,24).
What are the key properties of 2-[2-ethyl-5-hydroxy-4-[4-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]phenoxy]propanoic acid?
2-[2-ethyl-5-hydroxy-4-[4-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]phenoxy]propanoic acid has a molecular weight of 373.43 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-5-hydroxy-4-[4-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]phenoxy]propanoic acid is sourced from PubChem (CID 135736758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).