benzyl 2-[2-(4-fluorophenyl)acetyl]-4-pentanoyloxypyrazolidine-1-carboxylate

C24H27FN2O5 — CID 71102798

IUPACbenzyl 2-[2-(4-fluorophenyl)acetyl]-4-pentanoyloxypyrazolidine-1-carboxylate
SMILESCCCCC(=O)OC1CN(C(=O)Cc2ccc(F)cc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C24H27FN2O5/c1-2-3-9-23(29)32-21-15-26(22(28)14-18-10-12-20(25)13-11-18)27(16-21)24(30)31-17-19-7-5-4-6-8-19/h4-8,10-13,21H,2-3,9,14-17H2,1H3
InChIKeyZCJRDPVSWPUDRG-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.87
Rot. Bonds8

About benzyl 2-[2-(4-fluorophenyl)acetyl]-4-pentanoyloxypyrazolidine-1-carboxylate

benzyl 2-[2-(4-fluorophenyl)acetyl]-4-pentanoyloxypyrazolidine-1-carboxylate (PubChem CID 71102798) has the molecular formula C24H27FN2O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is benzyl 2-[2-(4-fluorophenyl)acetyl]-4-pentanoyloxypyrazolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-(4-fluorophenyl)acetyl]-4-pentanoyloxypyrazolidine-1-carboxylate
PubChem CID71102798
Molecular FormulaC24H27FN2O5
Molecular Weight442.49 g/mol
Exact Mass442.19
IUPAC Namebenzyl 2-[2-(4-fluorophenyl)acetyl]-4-pentanoyloxypyrazolidine-1-carboxylate
SMILESCCCCC(=O)OC1CN(C(=O)Cc2ccc(F)cc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C24H27FN2O5/c1-2-3-9-23(29)32-21-15-26(22(28)14-18-10-12-20(25)13-11-18)27(16-21)24(30)31-17-19-7-5-4-6-8-19/h4-8,10-13,21H,2-3,9,14-17H2,1H3
InChIKeyZCJRDPVSWPUDRG-UHFFFAOYSA-N
XLogP3.87
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(4-fluorophenyl)acetyl]-4-pentanoyloxypyrazolidine-1-carboxylate?
The IUPAC name of benzyl 2-[2-(4-fluorophenyl)acetyl]-4-pentanoyloxypyrazolidine-1-carboxylate (CID 71102798) is benzyl 2-[2-(4-fluorophenyl)acetyl]-4-pentanoyloxypyrazolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[2-(4-fluorophenyl)acetyl]-4-pentanoyloxypyrazolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[2-(4-fluorophenyl)acetyl]-4-pentanoyloxypyrazolidine-1-carboxylate is CCCCC(=O)OC1CN(C(=O)Cc2ccc(F)cc2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 2-[2-(4-fluorophenyl)acetyl]-4-pentanoyloxypyrazolidine-1-carboxylate?
The InChIKey is ZCJRDPVSWPUDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O5/c1-2-3-9-23(29)32-21-15-26(22(28)14-18-10-12-20(25)13-11-18)27(16-21)24(30)31-17-19-7-5-4-6-8-19/h4-8,10-13,21H,2-3,9,14-17H2,1H3.
What are the key properties of benzyl 2-[2-(4-fluorophenyl)acetyl]-4-pentanoyloxypyrazolidine-1-carboxylate?
benzyl 2-[2-(4-fluorophenyl)acetyl]-4-pentanoyloxypyrazolidine-1-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(4-fluorophenyl)acetyl]-4-pentanoyloxypyrazolidine-1-carboxylate is sourced from PubChem (CID 71102798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).