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

C18H14Cl3N3O3 — CID 98273659

IUPAC(3aR,4S,7S,7aS)-2-[4-chloro-1-[(2,4-dichlorophenyl)methyl]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)N1c1nn(Cc3ccc(Cl)cc3Cl)cc1Cl)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C18H14Cl3N3O3/c19-9-2-1-8(10(20)5-9)6-23-7-11(21)16(22-23)24-17(25)14-12-3-4-13(27-12)15(14)18(24)26/h1-2,5,7,12-15H,3-4,6H2/t12-,13-,14-,15+/m0/s1
InChIKeyAYJQHBAMAZERGP-ZQDZILKHSA-N
MW426.69 g/mol
LogP3.56
Rot. Bonds3

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

(3aR,4S,7S,7aS)-2-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98273659) has the molecular formula C18H14Cl3N3O3 and a molecular weight of 426.69 g/mol. Its IUPAC name is (3aR,4S,7S,7aS)-2-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7S,7aS)-2-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98273659
Molecular FormulaC18H14Cl3N3O3
Molecular Weight426.69 g/mol
Exact Mass425.01
IUPAC Name(3aR,4S,7S,7aS)-2-[4-chloro-1-[(2,4-dichlorophenyl)methyl]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)N1c1nn(Cc3ccc(Cl)cc3Cl)cc1Cl)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C18H14Cl3N3O3/c19-9-2-1-8(10(20)5-9)6-23-7-11(21)16(22-23)24-17(25)14-12-3-4-13(27-12)15(14)18(24)26/h1-2,5,7,12-15H,3-4,6H2/t12-,13-,14-,15+/m0/s1
InChIKeyAYJQHBAMAZERGP-ZQDZILKHSA-N
XLogP3.56
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.69
LogP ≤ 53.56
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,4S,7S,7aR)-2-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98273674
(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
(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
(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-[(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,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-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98273729
(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
2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 17023453
2-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 71834384
(1S,2R,6S,7R)-4-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51852756
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 (3aR,4S,7S,7aS)-2-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7S,7aS)-2-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 98273659) is (3aR,4S,7S,7aS)-2-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7S,7aS)-2-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7S,7aS)-2-[4-chloro-1-[(2,4-dichlorophenyl)methyl]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)N1c1nn(Cc3ccc(Cl)cc3Cl)cc1Cl)[C@@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4S,7S,7aS)-2-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is AYJQHBAMAZERGP-ZQDZILKHSA-N. The full InChI is InChI=1S/C18H14Cl3N3O3/c19-9-2-1-8(10(20)5-9)6-23-7-11(21)16(22-23)24-17(25)14-12-3-4-13(27-12)15(14)18(24)26/h1-2,5,7,12-15H,3-4,6H2/t12-,13-,14-,15+/m0/s1.
What are the key properties of (3aR,4S,7S,7aS)-2-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7S,7aS)-2-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 426.69 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aS)-2-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98273659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).