(2S)-2-[2,4-dichloro-5-(4-ethyl-1-methyl-3-propan-2-ylpyrazol-5-yl)oxyphenoxy]propanoic acid

C18H22Cl2N2O4 — CID 68709042

IUPAC(2S)-2-[2,4-dichloro-5-(4-ethyl-1-methyl-3-propan-2-ylpyrazol-5-yl)oxyphenoxy]propanoic acid
SMILESCCc1c(C(C)C)nn(C)c1Oc1cc(O[C@@H](C)C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C18H22Cl2N2O4/c1-6-11-16(9(2)3)21-22(5)17(11)26-15-8-14(12(19)7-13(15)20)25-10(4)18(23)24/h7-10H,6H2,1-5H3,(H,23,24)/t10-/m0/s1
InChIKeyQXFLLJDWFYKKFY-JTQLQIEISA-N
MW401.29 g/mol
LogP5.06
Rot. Bonds7

About (2S)-2-[2,4-dichloro-5-(4-ethyl-1-methyl-3-propan-2-ylpyrazol-5-yl)oxyphenoxy]propanoic acid

(2S)-2-[2,4-dichloro-5-(4-ethyl-1-methyl-3-propan-2-ylpyrazol-5-yl)oxyphenoxy]propanoic acid (PubChem CID 68709042) has the molecular formula C18H22Cl2N2O4 and a molecular weight of 401.29 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-(4-ethyl-1-methyl-3-propan-2-ylpyrazol-5-yl)oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-(4-ethyl-1-methyl-3-propan-2-ylpyrazol-5-yl)oxyphenoxy]propanoic acid
PubChem CID68709042
Molecular FormulaC18H22Cl2N2O4
Molecular Weight401.29 g/mol
Exact Mass400.10
IUPAC Name(2S)-2-[2,4-dichloro-5-(4-ethyl-1-methyl-3-propan-2-ylpyrazol-5-yl)oxyphenoxy]propanoic acid
SMILESCCc1c(C(C)C)nn(C)c1Oc1cc(O[C@@H](C)C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C18H22Cl2N2O4/c1-6-11-16(9(2)3)21-22(5)17(11)26-15-8-14(12(19)7-13(15)20)25-10(4)18(23)24/h7-10H,6H2,1-5H3,(H,23,24)/t10-/m0/s1
InChIKeyQXFLLJDWFYKKFY-JTQLQIEISA-N
XLogP5.06
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.29
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-dichloro-5-(4-ethyl-1-methyl-3-propan-2-ylpyrazol-5-yl)oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,4-dichloro-5-(4-ethyl-1-methyl-3-propan-2-ylpyrazol-5-yl)oxyphenoxy]propanoic acid (CID 68709042) is (2S)-2-[2,4-dichloro-5-(4-ethyl-1-methyl-3-propan-2-ylpyrazol-5-yl)oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-(4-ethyl-1-methyl-3-propan-2-ylpyrazol-5-yl)oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-(4-ethyl-1-methyl-3-propan-2-ylpyrazol-5-yl)oxyphenoxy]propanoic acid is CCc1c(C(C)C)nn(C)c1Oc1cc(O[C@@H](C)C(=O)O)c(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[2,4-dichloro-5-(4-ethyl-1-methyl-3-propan-2-ylpyrazol-5-yl)oxyphenoxy]propanoic acid?
The InChIKey is QXFLLJDWFYKKFY-JTQLQIEISA-N. The full InChI is InChI=1S/C18H22Cl2N2O4/c1-6-11-16(9(2)3)21-22(5)17(11)26-15-8-14(12(19)7-13(15)20)25-10(4)18(23)24/h7-10H,6H2,1-5H3,(H,23,24)/t10-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-(4-ethyl-1-methyl-3-propan-2-ylpyrazol-5-yl)oxyphenoxy]propanoic acid?
(2S)-2-[2,4-dichloro-5-(4-ethyl-1-methyl-3-propan-2-ylpyrazol-5-yl)oxyphenoxy]propanoic acid has a molecular weight of 401.29 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,4-dichloro-5-(4-ethyl-1-methyl-3-propan-2-ylpyrazol-5-yl)oxyphenoxy]propanoic acid is sourced from PubChem (CID 68709042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).