2-(1,3-dioxoisoindol-2-yl)ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate

C23H20FN3O4 — CID 55756505

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H20FN3O4/c1-14-20(15(2)27(25-14)17-9-7-16(24)8-10-17)13-21(28)31-12-11-26-22(29)18-5-3-4-6-19(18)23(26)30/h3-10H,11-13H2,1-2H3
InChIKeyBHTMUOFRKBPPNE-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.01
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate

2-(1,3-dioxoisoindol-2-yl)ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate (PubChem CID 55756505) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
PubChem CID55756505
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H20FN3O4/c1-14-20(15(2)27(25-14)17-9-7-16(24)8-10-17)13-21(28)31-12-11-26-22(29)18-5-3-4-6-19(18)23(26)30/h3-10H,11-13H2,1-2H3
InChIKeyBHTMUOFRKBPPNE-UHFFFAOYSA-N
XLogP3.01
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate (CID 55756505) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate is Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The InChIKey is BHTMUOFRKBPPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4/c1-14-20(15(2)27(25-14)17-9-7-16(24)8-10-17)13-21(28)31-12-11-26-22(29)18-5-3-4-6-19(18)23(26)30/h3-10H,11-13H2,1-2H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate has a molecular weight of 421.43 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate is sourced from PubChem (CID 55756505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).