[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

C26H20FN3O3 — CID 3882677

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C26H20FN3O3/c27-20-12-10-19(11-13-20)25-22(16-30(28-25)21-7-2-1-3-8-21)26(32)33-17-24(31)29-15-14-18-6-4-5-9-23(18)29/h1-13,16H,14-15,17H2
InChIKeyKUFRSCAGBRUXQS-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.42
Rot. Bonds5

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 3882677) has the molecular formula C26H20FN3O3 and a molecular weight of 441.46 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID3882677
Molecular FormulaC26H20FN3O3
Molecular Weight441.46 g/mol
Exact Mass441.15
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C26H20FN3O3/c27-20-12-10-19(11-13-20)25-22(16-30(28-25)21-7-2-1-3-8-21)26(32)33-17-24(31)29-15-14-18-6-4-5-9-23(18)29/h1-13,16H,14-15,17H2
InChIKeyKUFRSCAGBRUXQS-UHFFFAOYSA-N
XLogP4.42
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 882876
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 2108242
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2379848
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 3942941
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 3481215
[3-(4-Fluorophenyl)-1-phenylpyrazol-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 4114033
ethyl 1,5-diphenyl-1H-pyrazole-4-carboxylate
CID 3764386
[3-(Cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 4787734
1'-(3-(4-Fluorophenyl)-1-phenyl-1h-pyrazol-4-yl)-spiro-[[1,3]-dioxolane-2,3'-indolin]-2'-one
CID 129885347
1'-(3-(4-Fluorophenyl)-1-(p-tolyl)-1h-pyrazol-4-yl)-spiro-[[1,3]-dioxolane-2,3'-indolin]-2'-one
CID 129885510
Methyl 1-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxylate
CID 135066487
Cyanomethyl 1,3-diphenylpyrazole-4-carboxylate
CID 2085183

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (CID 3882677) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is O=C(OCC(=O)N1CCc2ccccc21)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is KUFRSCAGBRUXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O3/c27-20-12-10-19(11-13-20)25-22(16-30(28-25)21-7-2-1-3-8-21)26(32)33-17-24(31)29-15-14-18-6-4-5-9-23(18)29/h1-13,16H,14-15,17H2.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 441.46 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 3882677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).