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

C20H19FN2O3 — CID 12970154

IUPACbenzyl 2-[2-(4-fluorophenyl)acetyl]-4-methylidenepyrazolidine-1-carboxylate
SMILESC=C1CN(C(=O)Cc2ccc(F)cc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H19FN2O3/c1-15-12-22(19(24)11-16-7-9-18(21)10-8-16)23(13-15)20(25)26-14-17-5-3-2-4-6-17/h2-10H,1,11-14H2
InChIKeyFLZJCIJETJDKHZ-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.32
Rot. Bonds4

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

benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methylidenepyrazolidine-1-carboxylate (PubChem CID 12970154) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methylidenepyrazolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-(4-fluorophenyl)acetyl]-4-methylidenepyrazolidine-1-carboxylate
PubChem CID12970154
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Namebenzyl 2-[2-(4-fluorophenyl)acetyl]-4-methylidenepyrazolidine-1-carboxylate
SMILESC=C1CN(C(=O)Cc2ccc(F)cc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H19FN2O3/c1-15-12-22(19(24)11-16-7-9-18(21)10-8-16)23(13-15)20(25)26-14-17-5-3-2-4-6-17/h2-10H,1,11-14H2
InChIKeyFLZJCIJETJDKHZ-UHFFFAOYSA-N
XLogP3.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methylidenepyrazolidine-1-carboxylate?
The IUPAC name of benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methylidenepyrazolidine-1-carboxylate (CID 12970154) is benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methylidenepyrazolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methylidenepyrazolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methylidenepyrazolidine-1-carboxylate is C=C1CN(C(=O)Cc2ccc(F)cc2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methylidenepyrazolidine-1-carboxylate?
The InChIKey is FLZJCIJETJDKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-15-12-22(19(24)11-16-7-9-18(21)10-8-16)23(13-15)20(25)26-14-17-5-3-2-4-6-17/h2-10H,1,11-14H2.
What are the key properties of benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methylidenepyrazolidine-1-carboxylate?
benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methylidenepyrazolidine-1-carboxylate has a molecular weight of 354.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methylidenepyrazolidine-1-carboxylate is sourced from PubChem (CID 12970154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).