4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;propane-1,2-diol

C20H34N2O5 — CID 66582317

IUPAC4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;propane-1,2-diol
SMILESCC(O)CO.CCCCC1C(=O)NN(c2ccccc2)C1=O.CCOCC
InChIInChI=1S/C13H16N2O2.C4H10O.C3H8O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;1-3-5-4-2;1-3(5)2-4/h4-8,11H,2-3,9H2,1H3,(H,14,16);3-4H2,1-2H3;3-5H,2H2,1H3
InChIKeyMUCGNBVSHBCDDV-UHFFFAOYSA-N
MW382.50 g/mol
LogP2.27
Rot. Bonds7

About 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;propane-1,2-diol

4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;propane-1,2-diol (PubChem CID 66582317) has the molecular formula C20H34N2O5 and a molecular weight of 382.50 g/mol. Its IUPAC name is 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;propane-1,2-diol.

Molecular Properties

Compound Name4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;propane-1,2-diol
PubChem CID66582317
Molecular FormulaC20H34N2O5
Molecular Weight382.50 g/mol
Exact Mass382.25
IUPAC Name4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;propane-1,2-diol
SMILESCC(O)CO.CCCCC1C(=O)NN(c2ccccc2)C1=O.CCOCC
InChIInChI=1S/C13H16N2O2.C4H10O.C3H8O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;1-3-5-4-2;1-3(5)2-4/h4-8,11H,2-3,9H2,1H3,(H,14,16);3-4H2,1-2H3;3-5H,2H2,1H3
InChIKeyMUCGNBVSHBCDDV-UHFFFAOYSA-N
XLogP2.27
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.27
H-Bond Donors ≤ 53
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;ethoxyethane;propane-1,2-diol?
The IUPAC name of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;propane-1,2-diol (CID 66582317) is 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;propane-1,2-diol.
What is the SMILES notation for 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;propane-1,2-diol?
The canonical SMILES for 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;propane-1,2-diol is CC(O)CO.CCCCC1C(=O)NN(c2ccccc2)C1=O.CCOCC.
What is the InChIKey of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;propane-1,2-diol?
The InChIKey is MUCGNBVSHBCDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.C4H10O.C3H8O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;1-3-5-4-2;1-3(5)2-4/h4-8,11H,2-3,9H2,1H3,(H,14,16);3-4H2,1-2H3;3-5H,2H2,1H3.
What are the key properties of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;propane-1,2-diol?
4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;propane-1,2-diol has a molecular weight of 382.50 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;propane-1,2-diol is sourced from PubChem (CID 66582317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).