1-(4-hydroxyphenyl)-4-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-2-phenylpyrazolidine-3,5-dione

C19H20N2O3 — CID 46782667

IUPAC1-(4-hydroxyphenyl)-4-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-2-phenylpyrazolidine-3,5-dione
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIInChI=1S/C19H20N2O3/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/i1D3,2D2,3D2,9D2
InChIKeyHFHZKZSRXITVMK-ZNZAITRCSA-N
MW333.43 g/mol
LogP3.49
Rot. Bonds6

About 1-(4-hydroxyphenyl)-4-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-2-phenylpyrazolidine-3,5-dione

1-(4-hydroxyphenyl)-4-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-2-phenylpyrazolidine-3,5-dione (PubChem CID 46782667) has the molecular formula C19H20N2O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-4-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-2-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-4-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-2-phenylpyrazolidine-3,5-dione
PubChem CID46782667
Molecular FormulaC19H20N2O3
Molecular Weight333.43 g/mol
Exact Mass333.20
IUPAC Name1-(4-hydroxyphenyl)-4-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-2-phenylpyrazolidine-3,5-dione
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIInChI=1S/C19H20N2O3/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/i1D3,2D2,3D2,9D2
InChIKeyHFHZKZSRXITVMK-ZNZAITRCSA-N
XLogP3.49
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.49
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 1-(4-hydroxyphenyl)-4-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-2-phenylpyrazolidine-3,5-dione?
The IUPAC name of 1-(4-hydroxyphenyl)-4-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-2-phenylpyrazolidine-3,5-dione (CID 46782667) is 1-(4-hydroxyphenyl)-4-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-2-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 1-(4-hydroxyphenyl)-4-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-2-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 1-(4-hydroxyphenyl)-4-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-2-phenylpyrazolidine-3,5-dione is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O.
What is the InChIKey of 1-(4-hydroxyphenyl)-4-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-2-phenylpyrazolidine-3,5-dione?
The InChIKey is HFHZKZSRXITVMK-ZNZAITRCSA-N. The full InChI is InChI=1S/C19H20N2O3/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/i1D3,2D2,3D2,9D2.
What are the key properties of 1-(4-hydroxyphenyl)-4-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-2-phenylpyrazolidine-3,5-dione?
1-(4-hydroxyphenyl)-4-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-2-phenylpyrazolidine-3,5-dione has a molecular weight of 333.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-4-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-2-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 46782667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).