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

C15H11Cl2F3N2O5 — CID 87545212

IUPAC(2S)-2-[2,4-dichloro-5-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESC[C@H](Oc1cc(Oc2c(C=O)c(C(F)(F)F)nn2C)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C15H11Cl2F3N2O5/c1-6(14(24)25)26-10-4-11(9(17)3-8(10)16)27-13-7(5-23)12(15(18,19)20)21-22(13)2/h3-6H,1-2H3,(H,24,25)/t6-/m0/s1
InChIKeyDVTQZGIWSAIKST-LURJTMIESA-N
MW427.16 g/mol
LogP4.20
Rot. Bonds6

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

(2S)-2-[2,4-dichloro-5-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid (PubChem CID 87545212) has the molecular formula C15H11Cl2F3N2O5 and a molecular weight of 427.16 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
PubChem CID87545212
Molecular FormulaC15H11Cl2F3N2O5
Molecular Weight427.16 g/mol
Exact Mass426.00
IUPAC Name(2S)-2-[2,4-dichloro-5-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESC[C@H](Oc1cc(Oc2c(C=O)c(C(F)(F)F)nn2C)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C15H11Cl2F3N2O5/c1-6(14(24)25)26-10-4-11(9(17)3-8(10)16)27-13-7(5-23)12(15(18,19)20)21-22(13)2/h3-6H,1-2H3,(H,24,25)/t6-/m0/s1
InChIKeyDVTQZGIWSAIKST-LURJTMIESA-N
XLogP4.20
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.16
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-dichloro-5-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,4-dichloro-5-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid (CID 87545212) is (2S)-2-[2,4-dichloro-5-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid is C[C@H](Oc1cc(Oc2c(C=O)c(C(F)(F)F)nn2C)c(Cl)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[2,4-dichloro-5-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
The InChIKey is DVTQZGIWSAIKST-LURJTMIESA-N. The full InChI is InChI=1S/C15H11Cl2F3N2O5/c1-6(14(24)25)26-10-4-11(9(17)3-8(10)16)27-13-7(5-23)12(15(18,19)20)21-22(13)2/h3-6H,1-2H3,(H,24,25)/t6-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid?
(2S)-2-[2,4-dichloro-5-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid has a molecular weight of 427.16 g/mol, XLogP of 4.20, 6 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-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyphenoxy]propanoic acid is sourced from PubChem (CID 87545212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).