4-pentyl-1-phenylpyrazolidine-3,5-dione

C14H18N2O2 — CID 3041628

IUPAC4-pentyl-1-phenylpyrazolidine-3,5-dione
SMILESCCCCCC1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C14H18N2O2/c1-2-3-5-10-12-13(17)15-16(14(12)18)11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10H2,1H3,(H,15,17)
InChIKeyBZQHPRJWQXTYKC-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.26
Rot. Bonds5

About 4-pentyl-1-phenylpyrazolidine-3,5-dione

4-pentyl-1-phenylpyrazolidine-3,5-dione (PubChem CID 3041628) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-pentyl-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-pentyl-1-phenylpyrazolidine-3,5-dione
PubChem CID3041628
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-pentyl-1-phenylpyrazolidine-3,5-dione
SMILESCCCCCC1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C14H18N2O2/c1-2-3-5-10-12-13(17)15-16(14(12)18)11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10H2,1H3,(H,15,17)
InChIKeyBZQHPRJWQXTYKC-UHFFFAOYSA-N
XLogP2.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentyl-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-pentyl-1-phenylpyrazolidine-3,5-dione (CID 3041628) is 4-pentyl-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-pentyl-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-pentyl-1-phenylpyrazolidine-3,5-dione is CCCCCC1C(=O)NN(c2ccccc2)C1=O.
What is the InChIKey of 4-pentyl-1-phenylpyrazolidine-3,5-dione?
The InChIKey is BZQHPRJWQXTYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-3-5-10-12-13(17)15-16(14(12)18)11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10H2,1H3,(H,15,17).
What are the key properties of 4-pentyl-1-phenylpyrazolidine-3,5-dione?
4-pentyl-1-phenylpyrazolidine-3,5-dione has a molecular weight of 246.31 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3041628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).