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

C22H19FN2O2 — CID 4579347

IUPACethyl 6-benzylidene-1-(4-fluorophenyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2=Cc1ccccc1
InChIInChI=1S/C22H19FN2O2/c1-2-27-22(26)20-19-13-8-16(14-15-6-4-3-5-7-15)21(19)25(24-20)18-11-9-17(23)10-12-18/h3-7,9-12,14H,2,8,13H2,1H3
InChIKeyINAMGODWCQLECV-UHFFFAOYSA-N
MW362.40 g/mol
LogP4.67
Rot. Bonds4

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

ethyl 6-benzylidene-1-(4-fluorophenyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate (PubChem CID 4579347) has the molecular formula C22H19FN2O2 and a molecular weight of 362.40 g/mol. Its IUPAC name is ethyl 6-benzylidene-1-(4-fluorophenyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzylidene-1-(4-fluorophenyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
PubChem CID4579347
Molecular FormulaC22H19FN2O2
Molecular Weight362.40 g/mol
Exact Mass362.14
IUPAC Nameethyl 6-benzylidene-1-(4-fluorophenyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2=Cc1ccccc1
InChIInChI=1S/C22H19FN2O2/c1-2-27-22(26)20-19-13-8-16(14-15-6-4-3-5-7-15)21(19)25(24-20)18-11-9-17(23)10-12-18/h3-7,9-12,14H,2,8,13H2,1H3
InChIKeyINAMGODWCQLECV-UHFFFAOYSA-N
XLogP4.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzylidene-1-(4-fluorophenyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 6-benzylidene-1-(4-fluorophenyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate (CID 4579347) is ethyl 6-benzylidene-1-(4-fluorophenyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 6-benzylidene-1-(4-fluorophenyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 6-benzylidene-1-(4-fluorophenyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2=Cc1ccccc1.
What is the InChIKey of ethyl 6-benzylidene-1-(4-fluorophenyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is INAMGODWCQLECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2/c1-2-27-22(26)20-19-13-8-16(14-15-6-4-3-5-7-15)21(19)25(24-20)18-11-9-17(23)10-12-18/h3-7,9-12,14H,2,8,13H2,1H3.
What are the key properties of ethyl 6-benzylidene-1-(4-fluorophenyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?
ethyl 6-benzylidene-1-(4-fluorophenyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 362.40 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzylidene-1-(4-fluorophenyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 4579347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).