1-benzyl-2-(3,4-dimethylpentanoyl)-5,5-dimethylpyrazolidin-3-one

C19H28N2O2 — CID 134999807

IUPAC1-benzyl-2-(3,4-dimethylpentanoyl)-5,5-dimethylpyrazolidin-3-one
SMILESCC(C)C(C)CC(=O)N1C(=O)CC(C)(C)N1Cc1ccccc1
InChIInChI=1S/C19H28N2O2/c1-14(2)15(3)11-17(22)21-18(23)12-19(4,5)20(21)13-16-9-7-6-8-10-16/h6-10,14-15H,11-13H2,1-5H3
InChIKeyOKBVHNDUTRPXNK-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.62
Rot. Bonds5

About 1-benzyl-2-(3,4-dimethylpentanoyl)-5,5-dimethylpyrazolidin-3-one

1-benzyl-2-(3,4-dimethylpentanoyl)-5,5-dimethylpyrazolidin-3-one (PubChem CID 134999807) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-benzyl-2-(3,4-dimethylpentanoyl)-5,5-dimethylpyrazolidin-3-one.

Molecular Properties

Compound Name1-benzyl-2-(3,4-dimethylpentanoyl)-5,5-dimethylpyrazolidin-3-one
PubChem CID134999807
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name1-benzyl-2-(3,4-dimethylpentanoyl)-5,5-dimethylpyrazolidin-3-one
SMILESCC(C)C(C)CC(=O)N1C(=O)CC(C)(C)N1Cc1ccccc1
InChIInChI=1S/C19H28N2O2/c1-14(2)15(3)11-17(22)21-18(23)12-19(4,5)20(21)13-16-9-7-6-8-10-16/h6-10,14-15H,11-13H2,1-5H3
InChIKeyOKBVHNDUTRPXNK-UHFFFAOYSA-N
XLogP3.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-2-amino-1-(2-benzylpyrazolidin-1-yl)-3-methylpentan-1-one;hydrochloride
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(3aR,6aS)-2-benzyl-5-propyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
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(3aR,6aS)-2-benzyl-5-butyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201620
(3aR,6aS)-2-benzyl-5-hexyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
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1-[(2-Fluorophenyl)methyl]-N-methyl-5-oxo-N-(propan-2-YL)pyrrolidine-3-carboxamide
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N-benzyl-3-[rel-(3S,4R)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]-N-methylpropanamide dihydrochloride
CID 72935164
1-Benzyl-3,4-dimethyl-pyrrolidine-2,5-dione
CID 15090444
(3S,4R)-1-benzyl-3,4-dimethyl-pyrrolidine-2,5-dione
CID 57764994
1-(1,2-Diphenylvinyl)-2-methyl-3,5-pyrazolidinedione
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(3,4-dimethylpentanoyl)-5,5-dimethylpyrazolidin-3-one?
The IUPAC name of 1-benzyl-2-(3,4-dimethylpentanoyl)-5,5-dimethylpyrazolidin-3-one (CID 134999807) is 1-benzyl-2-(3,4-dimethylpentanoyl)-5,5-dimethylpyrazolidin-3-one.
What is the SMILES notation for 1-benzyl-2-(3,4-dimethylpentanoyl)-5,5-dimethylpyrazolidin-3-one?
The canonical SMILES for 1-benzyl-2-(3,4-dimethylpentanoyl)-5,5-dimethylpyrazolidin-3-one is CC(C)C(C)CC(=O)N1C(=O)CC(C)(C)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(3,4-dimethylpentanoyl)-5,5-dimethylpyrazolidin-3-one?
The InChIKey is OKBVHNDUTRPXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-14(2)15(3)11-17(22)21-18(23)12-19(4,5)20(21)13-16-9-7-6-8-10-16/h6-10,14-15H,11-13H2,1-5H3.
What are the key properties of 1-benzyl-2-(3,4-dimethylpentanoyl)-5,5-dimethylpyrazolidin-3-one?
1-benzyl-2-(3,4-dimethylpentanoyl)-5,5-dimethylpyrazolidin-3-one has a molecular weight of 316.44 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(3,4-dimethylpentanoyl)-5,5-dimethylpyrazolidin-3-one is sourced from PubChem (CID 134999807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).