(2S)-2-[2,4-dichloro-5-[4-ethenyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid

C16H13Cl2F3N2O4 — CID 68709999

IUPAC(2S)-2-[2,4-dichloro-5-[4-ethenyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESC=Cc1c(C(F)(F)F)nn(C)c1Oc1cc(O[C@@H](C)C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2F3N2O4/c1-4-8-13(16(19,20)21)22-23(3)14(8)27-12-6-11(9(17)5-10(12)18)26-7(2)15(24)25/h4-7H,1H2,2-3H3,(H,24,25)/t7-/m0/s1
InChIKeyMUYLRHOWOGAERT-ZETCQYMHSA-N
MW425.19 g/mol
LogP5.03
Rot. Bonds6

About (2S)-2-[2,4-dichloro-5-[4-ethenyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid

(2S)-2-[2,4-dichloro-5-[4-ethenyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid (PubChem CID 68709999) has the molecular formula C16H13Cl2F3N2O4 and a molecular weight of 425.19 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-[4-ethenyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-[4-ethenyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
PubChem CID68709999
Molecular FormulaC16H13Cl2F3N2O4
Molecular Weight425.19 g/mol
Exact Mass424.02
IUPAC Name(2S)-2-[2,4-dichloro-5-[4-ethenyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESC=Cc1c(C(F)(F)F)nn(C)c1Oc1cc(O[C@@H](C)C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2F3N2O4/c1-4-8-13(16(19,20)21)22-23(3)14(8)27-12-6-11(9(17)5-10(12)18)26-7(2)15(24)25/h4-7H,1H2,2-3H3,(H,24,25)/t7-/m0/s1
InChIKeyMUYLRHOWOGAERT-ZETCQYMHSA-N
XLogP5.03
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.19
LogP ≤ 55.03
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-ethenyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,4-dichloro-5-[4-ethenyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid (CID 68709999) is (2S)-2-[2,4-dichloro-5-[4-ethenyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-[4-ethenyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-[4-ethenyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid is C=Cc1c(C(F)(F)F)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-ethenyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
The InChIKey is MUYLRHOWOGAERT-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H13Cl2F3N2O4/c1-4-8-13(16(19,20)21)22-23(3)14(8)27-12-6-11(9(17)5-10(12)18)26-7(2)15(24)25/h4-7H,1H2,2-3H3,(H,24,25)/t7-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-[4-ethenyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
(2S)-2-[2,4-dichloro-5-[4-ethenyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid has a molecular weight of 425.19 g/mol, XLogP of 5.03, 6 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-ethenyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid is sourced from PubChem (CID 68709999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).