4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;pyrrolidin-2-one

C19H29N3O5 — CID 67822109

IUPAC4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;pyrrolidin-2-one
SMILESCCCCC1C(=O)NN(c2ccccc2)C1=O.O=C1CCCN1.OCCO
InChIInChI=1S/C13H16N2O2.C4H7NO.C2H6O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;6-4-2-1-3-5-4;3-1-2-4/h4-8,11H,2-3,9H2,1H3,(H,14,16);1-3H2,(H,5,6);3-4H,1-2H2
InChIKeyNWRVLDPAEKEJIB-UHFFFAOYSA-N
MW379.46 g/mol
LogP0.74
Rot. Bonds5

About 4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;pyrrolidin-2-one

4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;pyrrolidin-2-one (PubChem CID 67822109) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;pyrrolidin-2-one.

Molecular Properties

Compound Name4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;pyrrolidin-2-one
PubChem CID67822109
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Name4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;pyrrolidin-2-one
SMILESCCCCC1C(=O)NN(c2ccccc2)C1=O.O=C1CCCN1.OCCO
InChIInChI=1S/C13H16N2O2.C4H7NO.C2H6O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;6-4-2-1-3-5-4;3-1-2-4/h4-8,11H,2-3,9H2,1H3,(H,14,16);1-3H2,(H,5,6);3-4H,1-2H2
InChIKeyNWRVLDPAEKEJIB-UHFFFAOYSA-N
XLogP0.74
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;pyrrolidin-2-one?
The IUPAC name of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;pyrrolidin-2-one (CID 67822109) is 4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;pyrrolidin-2-one.
What is the SMILES notation for 4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;pyrrolidin-2-one?
The canonical SMILES for 4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;pyrrolidin-2-one is CCCCC1C(=O)NN(c2ccccc2)C1=O.O=C1CCCN1.OCCO.
What is the InChIKey of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;pyrrolidin-2-one?
The InChIKey is NWRVLDPAEKEJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.C4H7NO.C2H6O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;6-4-2-1-3-5-4;3-1-2-4/h4-8,11H,2-3,9H2,1H3,(H,14,16);1-3H2,(H,5,6);3-4H,1-2H2.
What are the key properties of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;pyrrolidin-2-one?
4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;pyrrolidin-2-one has a molecular weight of 379.46 g/mol, XLogP of 0.74, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;pyrrolidin-2-one is sourced from PubChem (CID 67822109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).