4,4-dimethyl-1-propylpyrazolidine-3,5-dione

C8H14N2O2 — CID 59773973

IUPAC4,4-dimethyl-1-propylpyrazolidine-3,5-dione
SMILESCCCN1NC(=O)C(C)(C)C1=O
InChIInChI=1S/C8H14N2O2/c1-4-5-10-7(12)8(2,3)6(11)9-10/h4-5H2,1-3H3,(H,9,11)
InChIKeyFNJDVQWQRVZMMJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.30
Rot. Bonds2

About 4,4-dimethyl-1-propylpyrazolidine-3,5-dione

4,4-dimethyl-1-propylpyrazolidine-3,5-dione (PubChem CID 59773973) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4,4-dimethyl-1-propylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4,4-dimethyl-1-propylpyrazolidine-3,5-dione
PubChem CID59773973
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name4,4-dimethyl-1-propylpyrazolidine-3,5-dione
SMILESCCCN1NC(=O)C(C)(C)C1=O
InChIInChI=1S/C8H14N2O2/c1-4-5-10-7(12)8(2,3)6(11)9-10/h4-5H2,1-3H3,(H,9,11)
InChIKeyFNJDVQWQRVZMMJ-UHFFFAOYSA-N
XLogP0.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.30
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-propylpyrazolidine-3,5-dione?
The IUPAC name of 4,4-dimethyl-1-propylpyrazolidine-3,5-dione (CID 59773973) is 4,4-dimethyl-1-propylpyrazolidine-3,5-dione.
What is the SMILES notation for 4,4-dimethyl-1-propylpyrazolidine-3,5-dione?
The canonical SMILES for 4,4-dimethyl-1-propylpyrazolidine-3,5-dione is CCCN1NC(=O)C(C)(C)C1=O.
What is the InChIKey of 4,4-dimethyl-1-propylpyrazolidine-3,5-dione?
The InChIKey is FNJDVQWQRVZMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-4-5-10-7(12)8(2,3)6(11)9-10/h4-5H2,1-3H3,(H,9,11).
What are the key properties of 4,4-dimethyl-1-propylpyrazolidine-3,5-dione?
4,4-dimethyl-1-propylpyrazolidine-3,5-dione has a molecular weight of 170.21 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-propylpyrazolidine-3,5-dione is sourced from PubChem (CID 59773973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).