(2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-1,4-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid

C15H14Cl2F2N2O4 — CID 68711214

IUPAC(2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-1,4-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESCc1c(C(F)F)nn(C)c1Oc1cc(O[C@@H](C)C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C15H14Cl2F2N2O4/c1-6-12(13(18)19)20-21(3)14(6)25-11-5-10(8(16)4-9(11)17)24-7(2)15(22)23/h4-5,7,13H,1-3H3,(H,22,23)/t7-/m0/s1
InChIKeyIZOCBSBDSLFTAK-ZETCQYMHSA-N
MW395.19 g/mol
LogP4.62
Rot. Bonds6

About (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-1,4-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid

(2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-1,4-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid (PubChem CID 68711214) has the molecular formula C15H14Cl2F2N2O4 and a molecular weight of 395.19 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-1,4-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-1,4-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
PubChem CID68711214
Molecular FormulaC15H14Cl2F2N2O4
Molecular Weight395.19 g/mol
Exact Mass394.03
IUPAC Name(2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-1,4-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESCc1c(C(F)F)nn(C)c1Oc1cc(O[C@@H](C)C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C15H14Cl2F2N2O4/c1-6-12(13(18)19)20-21(3)14(6)25-11-5-10(8(16)4-9(11)17)24-7(2)15(22)23/h4-5,7,13H,1-3H3,(H,22,23)/t7-/m0/s1
InChIKeyIZOCBSBDSLFTAK-ZETCQYMHSA-N
XLogP4.62
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.19
LogP ≤ 54.62
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-[3-(difluoromethyl)-1,4-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-1,4-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid (CID 68711214) is (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-1,4-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-1,4-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-1,4-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid is Cc1c(C(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-[3-(difluoromethyl)-1,4-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The InChIKey is IZOCBSBDSLFTAK-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H14Cl2F2N2O4/c1-6-12(13(18)19)20-21(3)14(6)25-11-5-10(8(16)4-9(11)17)24-7(2)15(22)23/h4-5,7,13H,1-3H3,(H,22,23)/t7-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-1,4-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
(2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-1,4-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid has a molecular weight of 395.19 g/mol, XLogP of 4.62, 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-[3-(difluoromethyl)-1,4-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid is sourced from PubChem (CID 68711214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).