4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione

C19H18N2O3 — CID 3824

IUPAC4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione
SMILESCC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C19H18N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3
InChIKeyLGYTZKPVOAIUKX-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.97
Rot. Bonds5

About 4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione

4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione (PubChem CID 3824) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione
PubChem CID3824
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione
SMILESCC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C19H18N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3
InChIKeyLGYTZKPVOAIUKX-UHFFFAOYSA-N
XLogP2.97
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

Phenylbutazone
CID 4781
Mofebutazone
CID 16639
Feprazone
CID 35455
1,2-Diphenyl-3,5-pyrazolidinedione
CID 17561
3,5-Pyrazolidinedione, 1,2-diphenyl-4-isopropylidene-
CID 96342
4-Butyl-4-hydroxy-1,2-diphenyl-3,5-pyrazolidinedione
CID 101102
3H-Pyrazol-3-one, 4,4'-butylidenebis[1,2-dihydro-1,5-dimethyl-2-phenyl-
CID 73829
4-(3-Hydroxybutyl)-1,2-diphenyl-3,5-pyrazolidinedione
CID 120741
Trimethazone
CID 65605
Phenylbutazone sodium
CID 46174103
3,5-Pyrazolidinedione, 4-sec-butylidene-1,2-diphenyl-
CID 213503
3,5-Pyrazolidinedione, 4-allyl-1,2-diphenyl-
CID 216684

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione?
The IUPAC name of 4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione (CID 3824) is 4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione is CC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.
What is the InChIKey of 4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione?
The InChIKey is LGYTZKPVOAIUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3.
What are the key properties of 4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione?
4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione has a molecular weight of 322.36 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxobutyl)-1,2-diphenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).