pyrazol-1-ylmethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate

C20H15ClF3N3O6 — CID 13100685

IUPACpyrazol-1-ylmethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
SMILESCC(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)OCn1cccn1
InChIInChI=1S/C20H15ClF3N3O6/c1-12(19(28)31-11-26-8-2-7-25-26)32-18-10-14(4-5-16(18)27(29)30)33-17-6-3-13(9-15(17)21)20(22,23)24/h2-10,12H,11H2,1H3
InChIKeyRZXVIYWJGSMHIP-UHFFFAOYSA-N
MW485.80 g/mol
LogP5.22
Rot. Bonds8

About pyrazol-1-ylmethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate

pyrazol-1-ylmethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate (PubChem CID 13100685) has the molecular formula C20H15ClF3N3O6 and a molecular weight of 485.80 g/mol. Its IUPAC name is pyrazol-1-ylmethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate.

Molecular Properties

Compound Namepyrazol-1-ylmethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
PubChem CID13100685
Molecular FormulaC20H15ClF3N3O6
Molecular Weight485.80 g/mol
Exact Mass485.06
IUPAC Namepyrazol-1-ylmethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
SMILESCC(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)OCn1cccn1
InChIInChI=1S/C20H15ClF3N3O6/c1-12(19(28)31-11-26-8-2-7-25-26)32-18-10-14(4-5-16(18)27(29)30)33-17-6-3-13(9-15(17)21)20(22,23)24/h2-10,12H,11H2,1H3
InChIKeyRZXVIYWJGSMHIP-UHFFFAOYSA-N
XLogP5.22
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.80
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrazol-1-ylmethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate?
The IUPAC name of pyrazol-1-ylmethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate (CID 13100685) is pyrazol-1-ylmethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate.
What is the SMILES notation for pyrazol-1-ylmethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate?
The canonical SMILES for pyrazol-1-ylmethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate is CC(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(=O)OCn1cccn1.
What is the InChIKey of pyrazol-1-ylmethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate?
The InChIKey is RZXVIYWJGSMHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O6/c1-12(19(28)31-11-26-8-2-7-25-26)32-18-10-14(4-5-16(18)27(29)30)33-17-6-3-13(9-15(17)21)20(22,23)24/h2-10,12H,11H2,1H3.
What are the key properties of pyrazol-1-ylmethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate?
pyrazol-1-ylmethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate has a molecular weight of 485.80 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazol-1-ylmethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate is sourced from PubChem (CID 13100685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).