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

C16H13BrN4O3 — CID 98170160

IUPAC(3aS,6aS)-5-(3-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1c(C2=NO[C@@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]23)cnn1C
InChIInChI=1S/C16H13BrN4O3/c1-8-11(7-18-20(8)2)13-12-14(24-19-13)16(23)21(15(12)22)10-5-3-4-9(17)6-10/h3-7,12,14H,1-2H3/t12-,14-/m0/s1
InChIKeyPDYAFLFQWXIAQN-JSGCOSHPSA-N
MW389.21 g/mol
LogP1.78
Rot. Bonds2

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

(3aS,6aS)-5-(3-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98170160) has the molecular formula C16H13BrN4O3 and a molecular weight of 389.21 g/mol. Its IUPAC name is (3aS,6aS)-5-(3-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-5-(3-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98170160
Molecular FormulaC16H13BrN4O3
Molecular Weight389.21 g/mol
Exact Mass388.02
IUPAC Name(3aS,6aS)-5-(3-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1c(C2=NO[C@@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]23)cnn1C
InChIInChI=1S/C16H13BrN4O3/c1-8-11(7-18-20(8)2)13-12-14(24-19-13)16(23)21(15(12)22)10-5-3-4-9(17)6-10/h3-7,12,14H,1-2H3/t12-,14-/m0/s1
InChIKeyPDYAFLFQWXIAQN-JSGCOSHPSA-N
XLogP1.78
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 51.78
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

(3aS,6aR)-5-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98198436
(3aR,6aS)-3-(4-bromophenyl)-5-(3-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7403490
(3aS,6aR)-3-(4-bromophenyl)-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27815821
(3aS,6aS)-5-(4-bromophenyl)-3-pyridin-3-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7714770
(3aR,6aR)-3-(4-methylphenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98218781
3-(4-bromophenyl)-5-(2,6-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4971627
(3aR,6aS)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11909255
3,5-bis(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3406143
3-(2,3-dimethoxyphenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4895033
(3aR,6aS)-3-[5-methyl-2-[(R)-methylsulfinyl]thiophen-3-yl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11898722
(3aR,6aR)-3-(3,4-dimethoxyphenyl)-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40611429
(3aR,6aS)-3-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7660367

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(3-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aS)-5-(3-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98170160) is (3aS,6aS)-5-(3-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-5-(3-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-5-(3-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1c(C2=NO[C@@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]23)cnn1C.
What is the InChIKey of (3aS,6aS)-5-(3-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is PDYAFLFQWXIAQN-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H13BrN4O3/c1-8-11(7-18-20(8)2)13-12-14(24-19-13)16(23)21(15(12)22)10-5-3-4-9(17)6-10/h3-7,12,14H,1-2H3/t12-,14-/m0/s1.
What are the key properties of (3aS,6aS)-5-(3-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aS)-5-(3-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 389.21 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(3-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98170160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).