(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

C19H19N3O3 — CID 51428256

IUPAC(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
SMILESCc1ccc(Cn2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3CC[C@@H]4O3)n2)cc1
InChIInChI=1S/C19H19N3O3/c1-11-2-4-12(5-3-11)10-21-9-8-15(20-21)22-18(23)16-13-6-7-14(25-13)17(16)19(22)24/h2-5,8-9,13-14,16-17H,6-7,10H2,1H3/t13-,14+,16-,17+
InChIKeyNHWMWPCCTXFXQU-MDBPOYHNSA-N
MW337.38 g/mol
LogP1.91
Rot. Bonds3

About (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

(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 (PubChem CID 51428256) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51428256
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name(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
SMILESCc1ccc(Cn2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3CC[C@@H]4O3)n2)cc1
InChIInChI=1S/C19H19N3O3/c1-11-2-4-12(5-3-11)10-21-9-8-15(20-21)22-18(23)16-13-6-7-14(25-13)17(16)19(22)24/h2-5,8-9,13-14,16-17H,6-7,10H2,1H3/t13-,14+,16-,17+
InChIKeyNHWMWPCCTXFXQU-MDBPOYHNSA-N
XLogP1.91
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4R,7R,7aR)-2-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98333192
(3aR,4R,7R,7aS)-2-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98333193
(3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 51428257
(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,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
(1R,2S,6S,7R)-4-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98221677
(3aR,4S,7S,7aS)-2-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98273729
2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 17023453
(3aS,4R,7R,7aS)-2-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 124713668
(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
2-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 17024419

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(Cn2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3CC[C@@H]4O3)n2)cc1.
What is the InChIKey of (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?
The InChIKey is NHWMWPCCTXFXQU-MDBPOYHNSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-11-2-4-12(5-3-11)10-21-9-8-15(20-21)22-18(23)16-13-6-7-14(25-13)17(16)19(22)24/h2-5,8-9,13-14,16-17H,6-7,10H2,1H3/t13-,14+,16-,17+.
What are the key properties of (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?
(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 has a molecular weight of 337.38 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51428256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).