(3aS,4R,7S,7aR)-2-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C19H19N3O4 — CID 51427389

IUPAC(3aS,4R,7S,7aR)-2-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1cccc(Cn2cc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3CC[C@@H]4O3)cn2)c1
InChIInChI=1S/C19H19N3O4/c1-25-13-4-2-3-11(7-13)9-21-10-12(8-20-21)22-18(23)16-14-5-6-15(26-14)17(16)19(22)24/h2-4,7-8,10,14-17H,5-6,9H2,1H3/t14-,15+,16-,17+
InChIKeyPBQSOYUQUYWTCE-WNKDZCFJSA-N
MW353.38 g/mol
LogP1.61
Rot. Bonds4

About (3aS,4R,7S,7aR)-2-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7S,7aR)-2-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 51427389) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-2-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-2-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID51427389
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name(3aS,4R,7S,7aR)-2-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1cccc(Cn2cc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3CC[C@@H]4O3)cn2)c1
InChIInChI=1S/C19H19N3O4/c1-25-13-4-2-3-11(7-13)9-21-10-12(8-20-21)22-18(23)16-14-5-6-15(26-14)17(16)19(22)24/h2-4,7-8,10,14-17H,5-6,9H2,1H3/t14-,15+,16-,17+
InChIKeyPBQSOYUQUYWTCE-WNKDZCFJSA-N
XLogP1.61
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.61
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

(3aR,4R,7R,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98332382
2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 17023453
1-[(3-methoxyphenyl)methyl]pyrazol-4-amine;hydrochloride
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3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 57422473
(3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17023597
4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]aniline
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CID 57422469
(5S)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-propan-2-ylimidazolidine-2,4-dione
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3-[(4-methoxypyrazol-1-yl)methyl]aniline
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CID 63389704
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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-2-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aR)-2-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 51427389) is (3aS,4R,7S,7aR)-2-[1-[(3-methoxyphenyl)methyl]pyrazol-4-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-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aR)-2-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is COc1cccc(Cn2cc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3CC[C@@H]4O3)cn2)c1.
What is the InChIKey of (3aS,4R,7S,7aR)-2-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is PBQSOYUQUYWTCE-WNKDZCFJSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-25-13-4-2-3-11(7-13)9-21-10-12(8-20-21)22-18(23)16-14-5-6-15(26-14)17(16)19(22)24/h2-4,7-8,10,14-17H,5-6,9H2,1H3/t14-,15+,16-,17+.
What are the key properties of (3aS,4R,7S,7aR)-2-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aR)-2-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 353.38 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-2-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 51427389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).