3-(1,3-dioxoisoindol-2-yl)propyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate

C17H14F3N3O4 — CID 55373198

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESO=C(Cn1ccc(C(F)(F)F)n1)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H14F3N3O4/c18-17(19,20)13-6-8-22(21-13)10-14(24)27-9-3-7-23-15(25)11-4-1-2-5-12(11)16(23)26/h1-2,4-6,8H,3,7,9-10H2
InChIKeyXXZNLOMVIWYYOW-UHFFFAOYSA-N
MW381.31 g/mol
LogP2.13
Rot. Bonds6

About 3-(1,3-dioxoisoindol-2-yl)propyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate

3-(1,3-dioxoisoindol-2-yl)propyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 55373198) has the molecular formula C17H14F3N3O4 and a molecular weight of 381.31 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID55373198
Molecular FormulaC17H14F3N3O4
Molecular Weight381.31 g/mol
Exact Mass381.09
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESO=C(Cn1ccc(C(F)(F)F)n1)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H14F3N3O4/c18-17(19,20)13-6-8-22(21-13)10-14(24)27-9-3-7-23-15(25)11-4-1-2-5-12(11)16(23)26/h1-2,4-6,8H,3,7,9-10H2
InChIKeyXXZNLOMVIWYYOW-UHFFFAOYSA-N
XLogP2.13
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
CID 110495069
2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2809216
[4-(trifluoromethoxy)phenyl]methyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 55547387
3-(1,3-dioxoisoindol-2-yl)propyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 55379674
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
3-(1,3-dioxoisoindol-2-yl)propyl 2-cyclohexylacetate
CID 110495090
3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate
CID 110495074
N-(2,2,2-trifluoroethoxy)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 81341056
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
CID 52887662
3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate
CID 70418565

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 55373198) is 3-(1,3-dioxoisoindol-2-yl)propyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate is O=C(Cn1ccc(C(F)(F)F)n1)OCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is XXZNLOMVIWYYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O4/c18-17(19,20)13-6-8-22(21-13)10-14(24)27-9-3-7-23-15(25)11-4-1-2-5-12(11)16(23)26/h1-2,4-6,8H,3,7,9-10H2.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
3-(1,3-dioxoisoindol-2-yl)propyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 381.31 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 55373198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).