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

C19H17FN2O4 — CID 12970155

IUPACbenzyl 2-[2-(4-fluorophenyl)acetyl]-4-oxopyrazolidine-1-carboxylate
SMILESO=C1CN(C(=O)Cc2ccc(F)cc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H17FN2O4/c20-16-8-6-14(7-9-16)10-18(24)21-11-17(23)12-22(21)19(25)26-13-15-4-2-1-3-5-15/h1-9H,10-13H2
InChIKeyANGFERNLRQXLRG-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.33
Rot. Bonds4

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

benzyl 2-[2-(4-fluorophenyl)acetyl]-4-oxopyrazolidine-1-carboxylate (PubChem CID 12970155) has the molecular formula C19H17FN2O4 and a molecular weight of 356.35 g/mol. Its IUPAC name is benzyl 2-[2-(4-fluorophenyl)acetyl]-4-oxopyrazolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-(4-fluorophenyl)acetyl]-4-oxopyrazolidine-1-carboxylate
PubChem CID12970155
Molecular FormulaC19H17FN2O4
Molecular Weight356.35 g/mol
Exact Mass356.12
IUPAC Namebenzyl 2-[2-(4-fluorophenyl)acetyl]-4-oxopyrazolidine-1-carboxylate
SMILESO=C1CN(C(=O)Cc2ccc(F)cc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H17FN2O4/c20-16-8-6-14(7-9-16)10-18(24)21-11-17(23)12-22(21)19(25)26-13-15-4-2-1-3-5-15/h1-9H,10-13H2
InChIKeyANGFERNLRQXLRG-UHFFFAOYSA-N
XLogP2.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(4-fluorophenyl)acetyl]-4-oxopyrazolidine-1-carboxylate?
The IUPAC name of benzyl 2-[2-(4-fluorophenyl)acetyl]-4-oxopyrazolidine-1-carboxylate (CID 12970155) is benzyl 2-[2-(4-fluorophenyl)acetyl]-4-oxopyrazolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[2-(4-fluorophenyl)acetyl]-4-oxopyrazolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[2-(4-fluorophenyl)acetyl]-4-oxopyrazolidine-1-carboxylate is O=C1CN(C(=O)Cc2ccc(F)cc2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 2-[2-(4-fluorophenyl)acetyl]-4-oxopyrazolidine-1-carboxylate?
The InChIKey is ANGFERNLRQXLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4/c20-16-8-6-14(7-9-16)10-18(24)21-11-17(23)12-22(21)19(25)26-13-15-4-2-1-3-5-15/h1-9H,10-13H2.
What are the key properties of benzyl 2-[2-(4-fluorophenyl)acetyl]-4-oxopyrazolidine-1-carboxylate?
benzyl 2-[2-(4-fluorophenyl)acetyl]-4-oxopyrazolidine-1-carboxylate has a molecular weight of 356.35 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(4-fluorophenyl)acetyl]-4-oxopyrazolidine-1-carboxylate is sourced from PubChem (CID 12970155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).