(4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;hydrate

C19H22N2O4 — CID 68540901

IUPAC(4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;hydrate
SMILESCCCC[C@@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O.O
InChIInChI=1S/C19H20N2O3.H2O/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15;/h4-8,10-13,17,22H,2-3,9H2,1H3;1H2/t17-;/m1./s1
InChIKeyCNDQSXOVEQXJOE-UNTBIKODSA-N
MW342.40 g/mol
LogP2.67
Rot. Bonds5

About (4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;hydrate

(4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;hydrate (PubChem CID 68540901) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;hydrate.

Molecular Properties

Compound Name(4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;hydrate
PubChem CID68540901
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;hydrate
SMILESCCCC[C@@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O.O
InChIInChI=1S/C19H20N2O3.H2O/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15;/h4-8,10-13,17,22H,2-3,9H2,1H3;1H2/t17-;/m1./s1
InChIKeyCNDQSXOVEQXJOE-UNTBIKODSA-N
XLogP2.67
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of (4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;hydrate?
The IUPAC name of (4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;hydrate (CID 68540901) is (4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;hydrate.
What is the SMILES notation for (4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;hydrate?
The canonical SMILES for (4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;hydrate is CCCC[C@@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O.O.
What is the InChIKey of (4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;hydrate?
The InChIKey is CNDQSXOVEQXJOE-UNTBIKODSA-N. The full InChI is InChI=1S/C19H20N2O3.H2O/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15;/h4-8,10-13,17,22H,2-3,9H2,1H3;1H2/t17-;/m1./s1.
What are the key properties of (4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;hydrate?
(4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;hydrate has a molecular weight of 342.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione;hydrate is sourced from PubChem (CID 68540901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).