(3aR,4R,7S,7aR)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C19H17N3O4 — CID 6548715

IUPAC(3aR,4R,7S,7aR)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3O2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H17N3O4/c1-10-16(19(25)22(20(10)2)11-6-4-3-5-7-11)21-17(23)14-12-8-9-13(26-12)15(14)18(21)24/h3-9,12-15H,1-2H3/t12-,13+,14-,15-/m0/s1
InChIKeyYNNUVFDHJLOEGF-XGUBFFRZSA-N
MW351.36 g/mol
LogP0.93
Rot. Bonds2

About (3aR,4R,7S,7aR)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7S,7aR)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 6548715) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is (3aR,4R,7S,7aR)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7S,7aR)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID6548715
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name(3aR,4R,7S,7aR)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3O2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H17N3O4/c1-10-16(19(25)22(20(10)2)11-6-4-3-5-7-11)21-17(23)14-12-8-9-13(26-12)15(14)18(21)24/h3-9,12-15H,1-2H3/t12-,13+,14-,15-/m0/s1
InChIKeyYNNUVFDHJLOEGF-XGUBFFRZSA-N
XLogP0.93
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4S,7R,7aR)-2-(2,6-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 7348711
1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one
CID 101369227
(3aS,4R,7R,7aS)-2-(3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98171097
(3aR,4S,7S,7aR)-2-(3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98049228
(3aS,4R,7R,7aR)-2-(4-phenylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 100797157
2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59018506
(3aR,4R,7R,7aS)-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99723997
(3aR,4R,7R,7aR)-2-(2,4,6-trimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99723998
2-[(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
CID 6988865
4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4277177
CID 175754430
CID 175754430
(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-methyl-3-oxo-1H-pyrazol-4-yl)methyl]imidazolidine-2,4-dione
CID 166356750

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aR)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7S,7aR)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 6548715) is (3aR,4R,7S,7aR)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7S,7aR)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7S,7aR)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is Cc1c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3O2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (3aR,4R,7S,7aR)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is YNNUVFDHJLOEGF-XGUBFFRZSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-10-16(19(25)22(20(10)2)11-6-4-3-5-7-11)21-17(23)14-12-8-9-13(26-12)15(14)18(21)24/h3-9,12-15H,1-2H3/t12-,13+,14-,15-/m0/s1.
What are the key properties of (3aR,4R,7S,7aR)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7S,7aR)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 351.36 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aR)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 6548715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).