[(4S)-2-(4-tert-butylbenzoyl)-4-methyl-3-oxo-1-phenylpyrazolidin-4-yl]methyl acetate

C24H28N2O4 — CID 7035367

IUPAC[(4S)-2-(4-tert-butylbenzoyl)-4-methyl-3-oxo-1-phenylpyrazolidin-4-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)CN(c2ccccc2)N(C(=O)c2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C24H28N2O4/c1-17(27)30-16-24(5)15-25(20-9-7-6-8-10-20)26(22(24)29)21(28)18-11-13-19(14-12-18)23(2,3)4/h6-14H,15-16H2,1-5H3/t24-/m0/s1
InChIKeyOLFAPVVHJOMDGV-DEOSSOPVSA-N
MW408.50 g/mol
LogP3.96
Rot. Bonds4

About [(4S)-2-(4-tert-butylbenzoyl)-4-methyl-3-oxo-1-phenylpyrazolidin-4-yl]methyl acetate

[(4S)-2-(4-tert-butylbenzoyl)-4-methyl-3-oxo-1-phenylpyrazolidin-4-yl]methyl acetate (PubChem CID 7035367) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [(4S)-2-(4-tert-butylbenzoyl)-4-methyl-3-oxo-1-phenylpyrazolidin-4-yl]methyl acetate.

Molecular Properties

Compound Name[(4S)-2-(4-tert-butylbenzoyl)-4-methyl-3-oxo-1-phenylpyrazolidin-4-yl]methyl acetate
PubChem CID7035367
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name[(4S)-2-(4-tert-butylbenzoyl)-4-methyl-3-oxo-1-phenylpyrazolidin-4-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)CN(c2ccccc2)N(C(=O)c2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C24H28N2O4/c1-17(27)30-16-24(5)15-25(20-9-7-6-8-10-20)26(22(24)29)21(28)18-11-13-19(14-12-18)23(2,3)4/h6-14H,15-16H2,1-5H3/t24-/m0/s1
InChIKeyOLFAPVVHJOMDGV-DEOSSOPVSA-N
XLogP3.96
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S)-2-(4-tert-butylbenzoyl)-4-methyl-3-oxo-1-phenylpyrazolidin-4-yl]methyl acetate?
The IUPAC name of [(4S)-2-(4-tert-butylbenzoyl)-4-methyl-3-oxo-1-phenylpyrazolidin-4-yl]methyl acetate (CID 7035367) is [(4S)-2-(4-tert-butylbenzoyl)-4-methyl-3-oxo-1-phenylpyrazolidin-4-yl]methyl acetate.
What is the SMILES notation for [(4S)-2-(4-tert-butylbenzoyl)-4-methyl-3-oxo-1-phenylpyrazolidin-4-yl]methyl acetate?
The canonical SMILES for [(4S)-2-(4-tert-butylbenzoyl)-4-methyl-3-oxo-1-phenylpyrazolidin-4-yl]methyl acetate is CC(=O)OC[C@]1(C)CN(c2ccccc2)N(C(=O)c2ccc(C(C)(C)C)cc2)C1=O.
What is the InChIKey of [(4S)-2-(4-tert-butylbenzoyl)-4-methyl-3-oxo-1-phenylpyrazolidin-4-yl]methyl acetate?
The InChIKey is OLFAPVVHJOMDGV-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-17(27)30-16-24(5)15-25(20-9-7-6-8-10-20)26(22(24)29)21(28)18-11-13-19(14-12-18)23(2,3)4/h6-14H,15-16H2,1-5H3/t24-/m0/s1.
What are the key properties of [(4S)-2-(4-tert-butylbenzoyl)-4-methyl-3-oxo-1-phenylpyrazolidin-4-yl]methyl acetate?
[(4S)-2-(4-tert-butylbenzoyl)-4-methyl-3-oxo-1-phenylpyrazolidin-4-yl]methyl acetate has a molecular weight of 408.50 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-(4-tert-butylbenzoyl)-4-methyl-3-oxo-1-phenylpyrazolidin-4-yl]methyl acetate is sourced from PubChem (CID 7035367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).