2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

C26H18FN3O4 — CID 3647567

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C26H18FN3O4/c27-18-12-10-17(11-13-18)23-22(16-30(28-23)19-6-2-1-3-7-19)26(33)34-15-14-29-24(31)20-8-4-5-9-21(20)25(29)32/h1-13,16H,14-15H2
InChIKeyUKKFLHSIBOBZGI-UHFFFAOYSA-N
MW455.45 g/mol
LogP4.13
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 3647567) has the molecular formula C26H18FN3O4 and a molecular weight of 455.45 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID3647567
Molecular FormulaC26H18FN3O4
Molecular Weight455.45 g/mol
Exact Mass455.13
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C26H18FN3O4/c27-18-12-10-17(11-13-18)23-22(16-30(28-23)19-6-2-1-3-7-19)26(33)34-15-14-29-24(31)20-8-4-5-9-21(20)25(29)32/h1-13,16H,14-15H2
InChIKeyUKKFLHSIBOBZGI-UHFFFAOYSA-N
XLogP4.13
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 54.13
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 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (CID 3647567) is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is UKKFLHSIBOBZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O4/c27-18-12-10-17(11-13-18)23-22(16-30(28-23)19-6-2-1-3-7-19)26(33)34-15-14-29-24(31)20-8-4-5-9-21(20)25(29)32/h1-13,16H,14-15H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 455.45 g/mol, XLogP of 4.13, 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 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 3647567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).