[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

C27H26FN3O5 — CID 55546858

IUPAC[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESO=C(OCC(=O)N1CCCC1c1ccc2c(c1)OCCO2)c1nn(-c2ccc(F)cc2)c2c1CCC2
InChIInChI=1S/C27H26FN3O5/c28-18-7-9-19(10-8-18)31-22-4-1-3-20(22)26(29-31)27(33)36-16-25(32)30-12-2-5-21(30)17-6-11-23-24(15-17)35-14-13-34-23/h6-11,15,21H,1-5,12-14,16H2
InChIKeyBKMDOFKVBZGQOT-UHFFFAOYSA-N
MW491.52 g/mol
LogP3.79
Rot. Bonds5

About [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (PubChem CID 55546858) has the molecular formula C27H26FN3O5 and a molecular weight of 491.52 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
PubChem CID55546858
Molecular FormulaC27H26FN3O5
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESO=C(OCC(=O)N1CCCC1c1ccc2c(c1)OCCO2)c1nn(-c2ccc(F)cc2)c2c1CCC2
InChIInChI=1S/C27H26FN3O5/c28-18-7-9-19(10-8-18)31-22-4-1-3-20(22)26(29-31)27(33)36-16-25(32)30-12-2-5-21(30)17-6-11-23-24(15-17)35-14-13-34-23/h6-11,15,21H,1-5,12-14,16H2
InChIKeyBKMDOFKVBZGQOT-UHFFFAOYSA-N
XLogP3.79
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55394537
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 55306600
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-chlorobenzoate
CID 55318850
[2-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 55597209
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 41187797
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55486564
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 51140306
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 55315724
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16603476
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
CID 42919880
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 48702109
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate
CID 18169983

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (CID 55546858) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is O=C(OCC(=O)N1CCCC1c1ccc2c(c1)OCCO2)c1nn(-c2ccc(F)cc2)c2c1CCC2.
What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is BKMDOFKVBZGQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O5/c28-18-7-9-19(10-8-18)31-22-4-1-3-20(22)26(29-31)27(33)36-16-25(32)30-12-2-5-21(30)17-6-11-23-24(15-17)35-14-13-34-23/h6-11,15,21H,1-5,12-14,16H2.
What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 491.52 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 55546858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).