(3aS,6aS)-5-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C16H13ClN4O3 — CID 98195532

IUPAC(3aS,6aS)-5-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1nn(C)cc1C1=NO[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12
InChIInChI=1S/C16H13ClN4O3/c1-8-11(7-20(2)18-8)13-12-14(24-19-13)16(23)21(15(12)22)10-5-3-9(17)4-6-10/h3-7,12,14H,1-2H3/t12-,14-/m0/s1
InChIKeyDYIUTIGOPBOTGM-JSGCOSHPSA-N
MW344.76 g/mol
LogP1.67
Rot. Bonds2

About (3aS,6aS)-5-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aS,6aS)-5-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98195532) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is (3aS,6aS)-5-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-5-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98195532
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name(3aS,6aS)-5-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1nn(C)cc1C1=NO[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12
InChIInChI=1S/C16H13ClN4O3/c1-8-11(7-20(2)18-8)13-12-14(24-19-13)16(23)21(15(12)22)10-5-3-9(17)4-6-10/h3-7,12,14H,1-2H3/t12-,14-/m0/s1
InChIKeyDYIUTIGOPBOTGM-JSGCOSHPSA-N
XLogP1.67
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3389776
(3aR,6aS)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7472306
(3aR,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51435021
(3aS,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98327636
(3aS,6aR)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6930805
(3aR,6aS)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7062363
(3aR,6aR)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7062362
(3aS,6aR)-5-(4-butylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27739419
(3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98326993
(3aS,6aR)-3,5-bis(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6546665
(3aR,6aR)-3-(4-methylphenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98218781
(3aS,6aR)-3-(4-bromophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27815821

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aS)-5-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98195532) is (3aS,6aS)-5-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-5-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-5-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1nn(C)cc1C1=NO[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12.
What is the InChIKey of (3aS,6aS)-5-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is DYIUTIGOPBOTGM-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c1-8-11(7-20(2)18-8)13-12-14(24-19-13)16(23)21(15(12)22)10-5-3-9(17)4-6-10/h3-7,12,14H,1-2H3/t12-,14-/m0/s1.
What are the key properties of (3aS,6aS)-5-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aS)-5-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 344.76 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(4-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98195532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).