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

C15H10Cl2F3N3O4 — CID 68711526

IUPAC(2S)-2-[2,4-dichloro-5-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESC[C@H](Oc1cc(Oc2c(C#N)c(C(F)(F)F)nn2C)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C15H10Cl2F3N3O4/c1-6(14(24)25)26-10-4-11(9(17)3-8(10)16)27-13-7(5-21)12(15(18,19)20)22-23(13)2/h3-4,6H,1-2H3,(H,24,25)/t6-/m0/s1
InChIKeyBBVVGQUPVOVECB-LURJTMIESA-N
MW424.16 g/mol
LogP4.26
Rot. Bonds5

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

(2S)-2-[2,4-dichloro-5-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid (PubChem CID 68711526) has the molecular formula C15H10Cl2F3N3O4 and a molecular weight of 424.16 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
PubChem CID68711526
Molecular FormulaC15H10Cl2F3N3O4
Molecular Weight424.16 g/mol
Exact Mass423.00
IUPAC Name(2S)-2-[2,4-dichloro-5-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESC[C@H](Oc1cc(Oc2c(C#N)c(C(F)(F)F)nn2C)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C15H10Cl2F3N3O4/c1-6(14(24)25)26-10-4-11(9(17)3-8(10)16)27-13-7(5-21)12(15(18,19)20)22-23(13)2/h3-4,6H,1-2H3,(H,24,25)/t6-/m0/s1
InChIKeyBBVVGQUPVOVECB-LURJTMIESA-N
XLogP4.26
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.16
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-dichloro-5-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,4-dichloro-5-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid (CID 68711526) is (2S)-2-[2,4-dichloro-5-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid is C[C@H](Oc1cc(Oc2c(C#N)c(C(F)(F)F)nn2C)c(Cl)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[2,4-dichloro-5-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
The InChIKey is BBVVGQUPVOVECB-LURJTMIESA-N. The full InChI is InChI=1S/C15H10Cl2F3N3O4/c1-6(14(24)25)26-10-4-11(9(17)3-8(10)16)27-13-7(5-21)12(15(18,19)20)22-23(13)2/h3-4,6H,1-2H3,(H,24,25)/t6-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
(2S)-2-[2,4-dichloro-5-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid has a molecular weight of 424.16 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,4-dichloro-5-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid is sourced from PubChem (CID 68711526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).