[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

C25H26FN3O4 — CID 2391069

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCc1c(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H26FN3O4/c1-17-22(23(31)29(28(17)2)20-8-4-3-5-9-20)27-21(30)16-33-24(32)25(14-6-7-15-25)18-10-12-19(26)13-11-18/h3-5,8-13H,6-7,14-16H2,1-2H3,(H,27,30)
InChIKeyKOWBIXQTBMDKPB-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.62
Rot. Bonds6

About [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 2391069) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID2391069
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCc1c(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H26FN3O4/c1-17-22(23(31)29(28(17)2)20-8-4-3-5-9-20)27-21(30)16-33-24(32)25(14-6-7-15-25)18-10-12-19(26)13-11-18/h3-5,8-13H,6-7,14-16H2,1-2H3,(H,27,30)
InChIKeyKOWBIXQTBMDKPB-UHFFFAOYSA-N
XLogP3.62
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate with MolForge

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Related Compounds

[2-[4-(Dimethylcarbamoyl)anilino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 4795120
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-phenyltetrahydro-2H-pyran-4-carboxamide
CID 1288492
[2-(4-Carbamoylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2096202
[2-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 2563187
[2-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 2632561
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 4131649
[1-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 5143027
[2-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2428713
[1-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-cyclopentylpropanoate
CID 5111922
[2-(4-Carbamoylanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 2371766
[2-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2999220
[1-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 3432019

Frequently Asked Questions

What is the IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (CID 2391069) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is Cc1c(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is KOWBIXQTBMDKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-17-22(23(31)29(28(17)2)20-8-4-3-5-9-20)27-21(30)16-33-24(32)25(14-6-7-15-25)18-10-12-19(26)13-11-18/h3-5,8-13H,6-7,14-16H2,1-2H3,(H,27,30).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 451.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 2391069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).