1-benzyl-2-[(4R,5S)-3-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-5,5-dimethylpyrazolidin-3-one

C23H24ClN3O3 — CID 25216316

IUPAC1-benzyl-2-[(4R,5S)-3-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-5,5-dimethylpyrazolidin-3-one
SMILESC[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N1C(=O)CC(C)(C)N1Cc1ccccc1
InChIInChI=1S/C23H24ClN3O3/c1-15-20(21(25-30-15)17-9-11-18(24)12-10-17)22(29)27-19(28)13-23(2,3)26(27)14-16-7-5-4-6-8-16/h4-12,15,20H,13-14H2,1-3H3/t15-,20-/m0/s1
InChIKeyBHQOHKPGDTWWDU-YWZLYKJASA-N
MW425.92 g/mol
LogP4.03
Rot. Bonds4

About 1-benzyl-2-[(4R,5S)-3-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-5,5-dimethylpyrazolidin-3-one

1-benzyl-2-[(4R,5S)-3-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-5,5-dimethylpyrazolidin-3-one (PubChem CID 25216316) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 1-benzyl-2-[(4R,5S)-3-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-5,5-dimethylpyrazolidin-3-one.

Molecular Properties

Compound Name1-benzyl-2-[(4R,5S)-3-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-5,5-dimethylpyrazolidin-3-one
PubChem CID25216316
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name1-benzyl-2-[(4R,5S)-3-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-5,5-dimethylpyrazolidin-3-one
SMILESC[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N1C(=O)CC(C)(C)N1Cc1ccccc1
InChIInChI=1S/C23H24ClN3O3/c1-15-20(21(25-30-15)17-9-11-18(24)12-10-17)22(29)27-19(28)13-23(2,3)26(27)14-16-7-5-4-6-8-16/h4-12,15,20H,13-14H2,1-3H3/t15-,20-/m0/s1
InChIKeyBHQOHKPGDTWWDU-YWZLYKJASA-N
XLogP4.03
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethylpyrazolidin-3-one
CID 25212904
1-benzyl-5,5-dimethyl-2-[(4R)-3-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-4-carbonyl]pyrazolidin-3-one
CID 25213388
(4S)-4-benzyl-5,5-dimethyl-3-[(4R)-5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one
CID 101271722
(4S)-4-benzyl-5,5-dimethyl-3-[(4S,5S)-5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one
CID 101225192
1-benzyl-5,5-dimethyl-2-[(E)-pent-2-enoyl]pyrazolidin-3-one
CID 11483054
5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl chloride
CID 135001550
1-benzyl-2-(cyclopentene-1-carbonyl)-5,5-dimethylpyrazolidin-3-one
CID 101428096
(4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 10201778
ethyl 5-benzyl-3-(2-benzyl-3,3-dimethyl-5-oxopyrazolidine-1-carbonyl)-1,4-dihydropyrazole-5-carboxylate
CID 54576177
4,4-dibenzyl-3-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 139947562
2-benzoyl-1-benzyl-5,5-diethylpyrazolidin-3-one
CID 101421866
5,5-dimethyl-2-[(1S,2S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(naphthalen-1-ylmethyl)pyrazolidin-3-one
CID 102157924

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(4R,5S)-3-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-5,5-dimethylpyrazolidin-3-one?
The IUPAC name of 1-benzyl-2-[(4R,5S)-3-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-5,5-dimethylpyrazolidin-3-one (CID 25216316) is 1-benzyl-2-[(4R,5S)-3-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-5,5-dimethylpyrazolidin-3-one.
What is the SMILES notation for 1-benzyl-2-[(4R,5S)-3-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-5,5-dimethylpyrazolidin-3-one?
The canonical SMILES for 1-benzyl-2-[(4R,5S)-3-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-5,5-dimethylpyrazolidin-3-one is C[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N1C(=O)CC(C)(C)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-[(4R,5S)-3-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-5,5-dimethylpyrazolidin-3-one?
The InChIKey is BHQOHKPGDTWWDU-YWZLYKJASA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-15-20(21(25-30-15)17-9-11-18(24)12-10-17)22(29)27-19(28)13-23(2,3)26(27)14-16-7-5-4-6-8-16/h4-12,15,20H,13-14H2,1-3H3/t15-,20-/m0/s1.
What are the key properties of 1-benzyl-2-[(4R,5S)-3-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-5,5-dimethylpyrazolidin-3-one?
1-benzyl-2-[(4R,5S)-3-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-5,5-dimethylpyrazolidin-3-one has a molecular weight of 425.92 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(4R,5S)-3-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-5,5-dimethylpyrazolidin-3-one is sourced from PubChem (CID 25216316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).