ethyl 1-(4-fluorophenyl)-6-[(4-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate

C22H18FN3O4 — CID 45115346

IUPACethyl 1-(4-fluorophenyl)-6-[(4-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18FN3O4/c1-2-30-22(27)20-19-12-5-15(13-14-3-8-18(9-4-14)26(28)29)21(19)25(24-20)17-10-6-16(23)7-11-17/h3-4,6-11,13H,2,5,12H2,1H3
InChIKeyOLGBWPULNINMAJ-UHFFFAOYSA-N
MW407.40 g/mol
LogP4.58
Rot. Bonds5

About ethyl 1-(4-fluorophenyl)-6-[(4-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate

ethyl 1-(4-fluorophenyl)-6-[(4-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate (PubChem CID 45115346) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-6-[(4-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-6-[(4-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
PubChem CID45115346
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Nameethyl 1-(4-fluorophenyl)-6-[(4-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18FN3O4/c1-2-30-22(27)20-19-12-5-15(13-14-3-8-18(9-4-14)26(28)29)21(19)25(24-20)17-10-6-16(23)7-11-17/h3-4,6-11,13H,2,5,12H2,1H3
InChIKeyOLGBWPULNINMAJ-UHFFFAOYSA-N
XLogP4.58
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-fluorophenyl)-5-methylsulfonyl-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
CID 21092641
lithium;(6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylic acid;ethyl (6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate;hydroxide
CID 158921538
ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate
CID 58882521
ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 11711790
ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66578741
ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-phenyl-4,5-dihydroindazole-3-carboxylate
CID 68936625
ethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate
CID 162643594
ethyl (6E)-6-benzylidene-1-(3,5-dichloro-2-pyridinyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
CID 6286598
ethyl 4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate
CID 162645172
ethyl (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 24829077
ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate
CID 134818008
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-6-[(4-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-6-[(4-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate (CID 45115346) is ethyl 1-(4-fluorophenyl)-6-[(4-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-6-[(4-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-6-[(4-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-6-[(4-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is OLGBWPULNINMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-2-30-22(27)20-19-12-5-15(13-14-3-8-18(9-4-14)26(28)29)21(19)25(24-20)17-10-6-16(23)7-11-17/h3-4,6-11,13H,2,5,12H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-6-[(4-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?
ethyl 1-(4-fluorophenyl)-6-[(4-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 407.40 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-6-[(4-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 45115346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).