[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate

C19H22F3N3O5 — CID 55531483

IUPAC[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)n[nH]1
InChIInChI=1S/C19H22F3N3O5/c1-3-4-13-10-15(25-24-13)18(27)30-11-17(26)23-14-9-12(19(20,21)22)5-6-16(14)29-8-7-28-2/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyJMYPMOBOZCOGKN-UHFFFAOYSA-N
MW429.40 g/mol
LogP3.20
Rot. Bonds10

About [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate

[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate (PubChem CID 55531483) has the molecular formula C19H22F3N3O5 and a molecular weight of 429.40 g/mol. Its IUPAC name is [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
PubChem CID55531483
Molecular FormulaC19H22F3N3O5
Molecular Weight429.40 g/mol
Exact Mass429.15
IUPAC Name[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)n[nH]1
InChIInChI=1S/C19H22F3N3O5/c1-3-4-13-10-15(25-24-13)18(27)30-11-17(26)23-14-9-12(19(20,21)22)5-6-16(14)29-8-7-28-2/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyJMYPMOBOZCOGKN-UHFFFAOYSA-N
XLogP3.20
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate
CID 16539970
[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 5-methylpyrazine-2-carboxylate
CID 7950027
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639734
[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-aminopyrazine-2-carboxylate
CID 7469228
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2645076
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 27118158
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-cyanobenzoate
CID 29338711
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 32959229
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 46459624
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-ethylphenoxy)acetate
CID 46789582
[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833918
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 34281761

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The IUPAC name of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate (CID 55531483) is [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate is CCCc1cc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)n[nH]1.
What is the InChIKey of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The InChIKey is JMYPMOBOZCOGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O5/c1-3-4-13-10-15(25-24-13)18(27)30-11-17(26)23-14-9-12(19(20,21)22)5-6-16(14)29-8-7-28-2/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate?
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate has a molecular weight of 429.40 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 55531483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).