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

C22H19FN4O6 — CID 46694041

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C22H19FN4O6/c1-32-15-9-10-17(19(11-15)27(30)31)24-20(28)12-33-22(29)21-16-3-2-4-18(16)26(25-21)14-7-5-13(23)6-8-14/h5-11H,2-4,12H2,1H3,(H,24,28)
InChIKeyAEVGETTZHKAQJT-UHFFFAOYSA-N
MW454.41 g/mol
LogP3.21
Rot. Bonds7

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

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (PubChem CID 46694041) has the molecular formula C22H19FN4O6 and a molecular weight of 454.41 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
PubChem CID46694041
Molecular FormulaC22H19FN4O6
Molecular Weight454.41 g/mol
Exact Mass454.13
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C22H19FN4O6/c1-32-15-9-10-17(19(11-15)27(30)31)24-20(28)12-33-22(29)21-16-3-2-4-18(16)26(25-21)14-7-5-13(23)6-8-14/h5-11H,2-4,12H2,1H3,(H,24,28)
InChIKeyAEVGETTZHKAQJT-UHFFFAOYSA-N
XLogP3.21
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(4-methoxy-2-nitroanilino)-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-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 30178402
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46681202
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42964720
[2-(4-ethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16581145
N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24593066
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 3351194
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46681069
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 55497545
[2-(2,5-diethoxyanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55485296
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411
3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 87019628
[2-(benzylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 42025429

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (CID 46694041) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is COc1ccc(NC(=O)COC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is AEVGETTZHKAQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O6/c1-32-15-9-10-17(19(11-15)27(30)31)24-20(28)12-33-22(29)21-16-3-2-4-18(16)26(25-21)14-7-5-13(23)6-8-14/h5-11H,2-4,12H2,1H3,(H,24,28).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 454.41 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 46694041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).