(3aR,4R,7R,7aR)-2-(1,5-dimethylpyrazol-3-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C13H15N3O3 — CID 100725398

IUPAC(3aR,4R,7R,7aR)-2-(1,5-dimethylpyrazol-3-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2CC[C@H]3O2)nn1C
InChIInChI=1S/C13H15N3O3/c1-6-5-9(14-15(6)2)16-12(17)10-7-3-4-8(19-7)11(10)13(16)18/h5,7-8,10-11H,3-4H2,1-2H3/t7-,8-,10+,11+/m1/s1
InChIKeyNJSODCCAJXQACU-HZQMYPQZSA-N
MW261.28 g/mol
LogP0.40
Rot. Bonds1

About (3aR,4R,7R,7aR)-2-(1,5-dimethylpyrazol-3-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7R,7aR)-2-(1,5-dimethylpyrazol-3-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 100725398) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (3aR,4R,7R,7aR)-2-(1,5-dimethylpyrazol-3-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aR)-2-(1,5-dimethylpyrazol-3-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID100725398
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(3aR,4R,7R,7aR)-2-(1,5-dimethylpyrazol-3-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2CC[C@H]3O2)nn1C
InChIInChI=1S/C13H15N3O3/c1-6-5-9(14-15(6)2)16-12(17)10-7-3-4-8(19-7)11(10)13(16)18/h5,7-8,10-11H,3-4H2,1-2H3/t7-,8-,10+,11+/m1/s1
InChIKeyNJSODCCAJXQACU-HZQMYPQZSA-N
XLogP0.40
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,7R,7aR)-2-(1,5-dimethylpyrazol-3-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aR)-2-(1,5-dimethylpyrazol-3-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aR)-2-(1,5-dimethylpyrazol-3-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 100725398) is (3aR,4R,7R,7aR)-2-(1,5-dimethylpyrazol-3-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aR)-2-(1,5-dimethylpyrazol-3-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aR)-2-(1,5-dimethylpyrazol-3-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is Cc1cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2CC[C@H]3O2)nn1C.
What is the InChIKey of (3aR,4R,7R,7aR)-2-(1,5-dimethylpyrazol-3-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is NJSODCCAJXQACU-HZQMYPQZSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-6-5-9(14-15(6)2)16-12(17)10-7-3-4-8(19-7)11(10)13(16)18/h5,7-8,10-11H,3-4H2,1-2H3/t7-,8-,10+,11+/m1/s1.
What are the key properties of (3aR,4R,7R,7aR)-2-(1,5-dimethylpyrazol-3-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7R,7aR)-2-(1,5-dimethylpyrazol-3-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 261.28 g/mol, XLogP of 0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aR)-2-(1,5-dimethylpyrazol-3-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 100725398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).