(3aS,4R,7R,7aS)-2-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C22H19N3O3 — CID 124721925

IUPAC(3aS,4R,7R,7aS)-2-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccn(Cc3cccc4ccccc34)n1)[C@H]1CC[C@H]2O1
InChIInChI=1S/C22H19N3O3/c26-21-19-16-8-9-17(28-16)20(19)22(27)25(21)18-10-11-24(23-18)12-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,10-11,16-17,19-20H,8-9,12H2/t16-,17-,19-,20-/m1/s1
InChIKeyOCSNGTVPEMSZBP-HNBVOPMISA-N
MW373.41 g/mol
LogP2.75
Rot. Bonds3

About (3aS,4R,7R,7aS)-2-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7R,7aS)-2-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 124721925) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is (3aS,4R,7R,7aS)-2-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7R,7aS)-2-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID124721925
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name(3aS,4R,7R,7aS)-2-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccn(Cc3cccc4ccccc34)n1)[C@H]1CC[C@H]2O1
InChIInChI=1S/C22H19N3O3/c26-21-19-16-8-9-17(28-16)20(19)22(27)25(21)18-10-11-24(23-18)12-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,10-11,16-17,19-20H,8-9,12H2/t16-,17-,19-,20-/m1/s1
InChIKeyOCSNGTVPEMSZBP-HNBVOPMISA-N
XLogP2.75
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4R,7R,7aS)-2-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

(3aR,4R,7R,7aS)-2-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 100810475
(3aR,4S,7S,7aS)-2-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98273731
(3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 51428256
(3aS,4R,7R,7aS)-2-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 124837376
(3aR,4S,7S,7aS)-2-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98273721
(3aS,4R,7R,7aR)-2-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 100810574
N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2-phenylacetamide
CID 19394819
N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]acetamide
CID 19398605
4-(naphthalen-1-ylmethyl)morpholine-2,6-dione
CID 63788360
(3aR,4R,7R,7aR)-2-acridin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 125037417
(3aR,4S,7S,7aR)-2-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98273798
4-cyclopropyl-5-(furan-2-yl)-2-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-one
CID 121117066

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aS)-2-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7R,7aS)-2-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 124721925) is (3aS,4R,7R,7aS)-2-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7R,7aS)-2-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7R,7aS)-2-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@H]2[C@H](C(=O)N1c1ccn(Cc3cccc4ccccc34)n1)[C@H]1CC[C@H]2O1.
What is the InChIKey of (3aS,4R,7R,7aS)-2-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is OCSNGTVPEMSZBP-HNBVOPMISA-N. The full InChI is InChI=1S/C22H19N3O3/c26-21-19-16-8-9-17(28-16)20(19)22(27)25(21)18-10-11-24(23-18)12-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,10-11,16-17,19-20H,8-9,12H2/t16-,17-,19-,20-/m1/s1.
What are the key properties of (3aS,4R,7R,7aS)-2-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7R,7aS)-2-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 373.41 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aS)-2-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 124721925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).