(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

C18H16FN3O3 — CID 98332382

IUPAC(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
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1cnn(Cc3cccc(F)c3)c1)[C@H]1CC[C@H]2O1
InChIInChI=1S/C18H16FN3O3/c19-11-3-1-2-10(6-11)8-21-9-12(7-20-21)22-17(23)15-13-4-5-14(25-13)16(15)18(22)24/h1-3,6-7,9,13-16H,4-5,8H2/t13-,14-,15-,16+/m1/s1
InChIKeyJVJGDQUWIYUOTE-FPCVCCKLSA-N
MW341.34 g/mol
LogP1.74
Rot. Bonds3

About (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

(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 (PubChem CID 98332382) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98332382
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Name(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
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1cnn(Cc3cccc(F)c3)c1)[C@H]1CC[C@H]2O1
InChIInChI=1S/C18H16FN3O3/c19-11-3-1-2-10(6-11)8-21-9-12(7-20-21)22-17(23)15-13-4-5-14(25-13)16(15)18(22)24/h1-3,6-7,9,13-16H,4-5,8H2/t13-,14-,15-,16+/m1/s1
InChIKeyJVJGDQUWIYUOTE-FPCVCCKLSA-N
XLogP1.74
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17023597
2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 17023453
2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 2933748
(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
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338628
2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 71834328
1-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
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CID 63338073
4-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]oxypiperidine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2[C@H](C(=O)N1c1cnn(Cc3cccc(F)c3)c1)[C@H]1CC[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is JVJGDQUWIYUOTE-FPCVCCKLSA-N. The full InChI is InChI=1S/C18H16FN3O3/c19-11-3-1-2-10(6-11)8-21-9-12(7-20-21)22-17(23)15-13-4-5-14(25-13)16(15)18(22)24/h1-3,6-7,9,13-16H,4-5,8H2/t13-,14-,15-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 341.34 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98332382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).