2-(4-cyanophenoxy)ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

C22H19N3O3 — CID 46680891

IUPAC2-(4-cyanophenoxy)ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESN#Cc1ccc(OCCOC(=O)c2nn(-c3ccccc3)c3c2CCC3)cc1
InChIInChI=1S/C22H19N3O3/c23-15-16-9-11-18(12-10-16)27-13-14-28-22(26)21-19-7-4-8-20(19)25(24-21)17-5-2-1-3-6-17/h1-3,5-6,9-12H,4,7-8,13-14H2
InChIKeyUQASORYRASJQGY-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.47
Rot. Bonds6

About 2-(4-cyanophenoxy)ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

2-(4-cyanophenoxy)ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (PubChem CID 46680891) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Name2-(4-cyanophenoxy)ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
PubChem CID46680891
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name2-(4-cyanophenoxy)ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESN#Cc1ccc(OCCOC(=O)c2nn(-c3ccccc3)c3c2CCC3)cc1
InChIInChI=1S/C22H19N3O3/c23-15-16-9-11-18(12-10-16)27-13-14-28-22(26)21-19-7-4-8-20(19)25(24-21)17-5-2-1-3-6-17/h1-3,5-6,9-12H,4,7-8,13-14H2
InChIKeyUQASORYRASJQGY-UHFFFAOYSA-N
XLogP3.47
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of 2-(4-cyanophenoxy)ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (CID 46680891) is 2-(4-cyanophenoxy)ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for 2-(4-cyanophenoxy)ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for 2-(4-cyanophenoxy)ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is N#Cc1ccc(OCCOC(=O)c2nn(-c3ccccc3)c3c2CCC3)cc1.
What is the InChIKey of 2-(4-cyanophenoxy)ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is UQASORYRASJQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c23-15-16-9-11-18(12-10-16)27-13-14-28-22(26)21-19-7-4-8-20(19)25(24-21)17-5-2-1-3-6-17/h1-3,5-6,9-12H,4,7-8,13-14H2.
What are the key properties of 2-(4-cyanophenoxy)ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
2-(4-cyanophenoxy)ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 46680891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).