4-[(3R)-3-hydroxybutyl]-1,2-diphenylpyrazolidine-3,5-dione

C19H20N2O3 — CID 98080857

IUPAC4-[(3R)-3-hydroxybutyl]-1,2-diphenylpyrazolidine-3,5-dione
SMILESC[C@@H](O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C19H20N2O3/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/h2-11,14,17,22H,12-13H2,1H3/t14-/m1/s1
InChIKeyPPJYQSFRNGSEBH-CQSZACIVSA-N
MW324.38 g/mol
LogP2.76
Rot. Bonds5

About 4-[(3R)-3-hydroxybutyl]-1,2-diphenylpyrazolidine-3,5-dione

4-[(3R)-3-hydroxybutyl]-1,2-diphenylpyrazolidine-3,5-dione (PubChem CID 98080857) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-[(3R)-3-hydroxybutyl]-1,2-diphenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(3R)-3-hydroxybutyl]-1,2-diphenylpyrazolidine-3,5-dione
PubChem CID98080857
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name4-[(3R)-3-hydroxybutyl]-1,2-diphenylpyrazolidine-3,5-dione
SMILESC[C@@H](O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C19H20N2O3/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/h2-11,14,17,22H,12-13H2,1H3/t14-/m1/s1
InChIKeyPPJYQSFRNGSEBH-CQSZACIVSA-N
XLogP2.76
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
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

CID 24844231
CID 24844231
4-(2-aminoethyl)-1,2-diphenylpyrazolidine-3,5-dione
CID 71334224
(4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;hydrate
CID 68540901
1,2-diphenyl-4-propan-2-ylpyrazolidine-3,5-dione
CID 602962
4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(dimethylamino)ethanol
CID 3051928
4-[3-(2-hydroxyphenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione
CID 23456917
4-[1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-3-methylbutyl]-1,2-diphenylpyrazolidine-3,5-dione
CID 162801430
4-[3-(2-bromophenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione
CID 3031294
4-[(2-methylcyclopropyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione
CID 12704414
4-butanoyl-1,2-diphenylpyrazolidine-3,5-dione
CID 69247238
4-butyl-1,2-diphenylpyrazolidine-3,5-dione;4-butyl-1-phenylpyrazolidine-3,5-dione
CID 175307489
4-(1-methylsulfanylethyl)-1,2-diphenylpyrazolidine-3,5-dione
CID 21139704

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-hydroxybutyl]-1,2-diphenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(3R)-3-hydroxybutyl]-1,2-diphenylpyrazolidine-3,5-dione (CID 98080857) is 4-[(3R)-3-hydroxybutyl]-1,2-diphenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(3R)-3-hydroxybutyl]-1,2-diphenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(3R)-3-hydroxybutyl]-1,2-diphenylpyrazolidine-3,5-dione is C[C@@H](O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.
What is the InChIKey of 4-[(3R)-3-hydroxybutyl]-1,2-diphenylpyrazolidine-3,5-dione?
The InChIKey is PPJYQSFRNGSEBH-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N2O3/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/h2-11,14,17,22H,12-13H2,1H3/t14-/m1/s1.
What are the key properties of 4-[(3R)-3-hydroxybutyl]-1,2-diphenylpyrazolidine-3,5-dione?
4-[(3R)-3-hydroxybutyl]-1,2-diphenylpyrazolidine-3,5-dione has a molecular weight of 324.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-hydroxybutyl]-1,2-diphenylpyrazolidine-3,5-dione is sourced from PubChem (CID 98080857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).