1-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazolidine-3,5-dione

C14H17FN2O2 — CID 57434339

IUPAC1-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazolidine-3,5-dione
SMILESCC(C)(C)N1C(=O)CC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C14H17FN2O2/c1-14(2,3)17-13(19)8-12(18)16(17)9-10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyYEOJTNNHMSPRDB-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.10
Rot. Bonds2

About 1-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazolidine-3,5-dione

1-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazolidine-3,5-dione (PubChem CID 57434339) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is 1-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazolidine-3,5-dione
PubChem CID57434339
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name1-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazolidine-3,5-dione
SMILESCC(C)(C)N1C(=O)CC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C14H17FN2O2/c1-14(2,3)17-13(19)8-12(18)16(17)9-10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyYEOJTNNHMSPRDB-UHFFFAOYSA-N
XLogP2.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazolidine-3,5-dione?
The IUPAC name of 1-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazolidine-3,5-dione (CID 57434339) is 1-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazolidine-3,5-dione?
The canonical SMILES for 1-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazolidine-3,5-dione is CC(C)(C)N1C(=O)CC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 1-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazolidine-3,5-dione?
The InChIKey is YEOJTNNHMSPRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-14(2,3)17-13(19)8-12(18)16(17)9-10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazolidine-3,5-dione?
1-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazolidine-3,5-dione has a molecular weight of 264.30 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazolidine-3,5-dione is sourced from PubChem (CID 57434339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).