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

C15H13Cl2F3N2O4 — CID 68712624

IUPAC(2S)-2-[2,4-dichloro-5-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESCc1c(C(F)(F)F)nn(C)c1Oc1cc(O[C@@H](C)C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C15H13Cl2F3N2O4/c1-6-12(15(18,19)20)21-22(3)13(6)26-11-5-10(8(16)4-9(11)17)25-7(2)14(23)24/h4-5,7H,1-3H3,(H,23,24)/t7-/m0/s1
InChIKeyHPYZLZYTNKSKLI-ZETCQYMHSA-N
MW413.18 g/mol
LogP4.70
Rot. Bonds5

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

(2S)-2-[2,4-dichloro-5-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid (PubChem CID 68712624) has the molecular formula C15H13Cl2F3N2O4 and a molecular weight of 413.18 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
PubChem CID68712624
Molecular FormulaC15H13Cl2F3N2O4
Molecular Weight413.18 g/mol
Exact Mass412.02
IUPAC Name(2S)-2-[2,4-dichloro-5-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESCc1c(C(F)(F)F)nn(C)c1Oc1cc(O[C@@H](C)C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C15H13Cl2F3N2O4/c1-6-12(15(18,19)20)21-22(3)13(6)26-11-5-10(8(16)4-9(11)17)25-7(2)14(23)24/h4-5,7H,1-3H3,(H,23,24)/t7-/m0/s1
InChIKeyHPYZLZYTNKSKLI-ZETCQYMHSA-N
XLogP4.70
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.18
LogP ≤ 54.70
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-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,4-dichloro-5-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid (CID 68712624) is (2S)-2-[2,4-dichloro-5-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid is 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-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
The InChIKey is HPYZLZYTNKSKLI-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H13Cl2F3N2O4/c1-6-12(15(18,19)20)21-22(3)13(6)26-11-5-10(8(16)4-9(11)17)25-7(2)14(23)24/h4-5,7H,1-3H3,(H,23,24)/t7-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
(2S)-2-[2,4-dichloro-5-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid has a molecular weight of 413.18 g/mol, XLogP of 4.70, 5 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-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid is sourced from PubChem (CID 68712624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).