pyrazol-1-ylmethyl 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate

C20H16ClF3N2O4 — CID 57042515

IUPACpyrazol-1-ylmethyl 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCC(Oc1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)C(=O)OCn1cccn1
InChIInChI=1S/C20H16ClF3N2O4/c1-13(19(27)28-12-26-9-3-8-25-26)29-15-4-2-5-16(11-15)30-18-7-6-14(10-17(18)21)20(22,23)24/h2-11,13H,12H2,1H3
InChIKeyZPIVTRNMGDEJJJ-UHFFFAOYSA-N
MW440.81 g/mol
LogP5.32
Rot. Bonds7

About pyrazol-1-ylmethyl 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate

pyrazol-1-ylmethyl 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate (PubChem CID 57042515) has the molecular formula C20H16ClF3N2O4 and a molecular weight of 440.81 g/mol. Its IUPAC name is pyrazol-1-ylmethyl 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate.

Molecular Properties

Compound Namepyrazol-1-ylmethyl 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
PubChem CID57042515
Molecular FormulaC20H16ClF3N2O4
Molecular Weight440.81 g/mol
Exact Mass440.08
IUPAC Namepyrazol-1-ylmethyl 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCC(Oc1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)C(=O)OCn1cccn1
InChIInChI=1S/C20H16ClF3N2O4/c1-13(19(27)28-12-26-9-3-8-25-26)29-15-4-2-5-16(11-15)30-18-7-6-14(10-17(18)21)20(22,23)24/h2-11,13H,12H2,1H3
InChIKeyZPIVTRNMGDEJJJ-UHFFFAOYSA-N
XLogP5.32
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.81
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyrazol-1-ylmethyl 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The IUPAC name of pyrazol-1-ylmethyl 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate (CID 57042515) is pyrazol-1-ylmethyl 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate.
What is the SMILES notation for pyrazol-1-ylmethyl 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The canonical SMILES for pyrazol-1-ylmethyl 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate is CC(Oc1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)C(=O)OCn1cccn1.
What is the InChIKey of pyrazol-1-ylmethyl 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The InChIKey is ZPIVTRNMGDEJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O4/c1-13(19(27)28-12-26-9-3-8-25-26)29-15-4-2-5-16(11-15)30-18-7-6-14(10-17(18)21)20(22,23)24/h2-11,13H,12H2,1H3.
What are the key properties of pyrazol-1-ylmethyl 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
pyrazol-1-ylmethyl 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate has a molecular weight of 440.81 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazol-1-ylmethyl 2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate is sourced from PubChem (CID 57042515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).