1-pentylpyrazolidine-3,5-dione

C8H14N2O2 — CID 67200198

IUPAC1-pentylpyrazolidine-3,5-dione
SMILESCCCCCN1NC(=O)CC1=O
InChIInChI=1S/C8H14N2O2/c1-2-3-4-5-10-8(12)6-7(11)9-10/h2-6H2,1H3,(H,9,11)
InChIKeyDYSXZVHTUUDUIY-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.44
Rot. Bonds4

About 1-pentylpyrazolidine-3,5-dione

1-pentylpyrazolidine-3,5-dione (PubChem CID 67200198) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-pentylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-pentylpyrazolidine-3,5-dione
PubChem CID67200198
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name1-pentylpyrazolidine-3,5-dione
SMILESCCCCCN1NC(=O)CC1=O
InChIInChI=1S/C8H14N2O2/c1-2-3-4-5-10-8(12)6-7(11)9-10/h2-6H2,1H3,(H,9,11)
InChIKeyDYSXZVHTUUDUIY-UHFFFAOYSA-N
XLogP0.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.44
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 1-pentylpyrazolidine-3,5-dione?
The IUPAC name of 1-pentylpyrazolidine-3,5-dione (CID 67200198) is 1-pentylpyrazolidine-3,5-dione.
What is the SMILES notation for 1-pentylpyrazolidine-3,5-dione?
The canonical SMILES for 1-pentylpyrazolidine-3,5-dione is CCCCCN1NC(=O)CC1=O.
What is the InChIKey of 1-pentylpyrazolidine-3,5-dione?
The InChIKey is DYSXZVHTUUDUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-2-3-4-5-10-8(12)6-7(11)9-10/h2-6H2,1H3,(H,9,11).
What are the key properties of 1-pentylpyrazolidine-3,5-dione?
1-pentylpyrazolidine-3,5-dione has a molecular weight of 170.21 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylpyrazolidine-3,5-dione is sourced from PubChem (CID 67200198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).