(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

C18H15BrClN3O3 — CID 98273721

IUPAC(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
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1nn(Cc3ccccc3Cl)cc1Br)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C18H15BrClN3O3/c19-10-8-22(7-9-3-1-2-4-11(9)20)21-16(10)23-17(24)14-12-5-6-13(26-12)15(14)18(23)25/h1-4,8,12-15H,5-7H2/t12-,13-,14-,15+/m0/s1
InChIKeyVSQOTXBYWTYMIQ-ZQDZILKHSA-N
MW436.69 g/mol
LogP3.01
Rot. Bonds3

About (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

(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 (PubChem CID 98273721) has the molecular formula C18H15BrClN3O3 and a molecular weight of 436.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98273721
Molecular FormulaC18H15BrClN3O3
Molecular Weight436.69 g/mol
Exact Mass435.00
IUPAC Name(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
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1nn(Cc3ccccc3Cl)cc1Br)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C18H15BrClN3O3/c19-10-8-22(7-9-3-1-2-4-11(9)20)21-16(10)23-17(24)14-12-5-6-13(26-12)15(14)18(23)25/h1-4,8,12-15H,5-7H2/t12-,13-,14-,15+/m0/s1
InChIKeyVSQOTXBYWTYMIQ-ZQDZILKHSA-N
XLogP3.01
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.69
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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,7aS)-2-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98273731
(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
(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-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98273659
(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
2-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 17024419
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19286999
(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
1-[(2-chlorophenyl)methyl]-3-(oxolan-3-yl)pyrazol-4-amine
CID 113483578
(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
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19287198

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2[C@H](C(=O)N1c1nn(Cc3ccccc3Cl)cc1Br)[C@@H]1CC[C@@H]2O1.
What is the InChIKey of (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?
The InChIKey is VSQOTXBYWTYMIQ-ZQDZILKHSA-N. The full InChI is InChI=1S/C18H15BrClN3O3/c19-10-8-22(7-9-3-1-2-4-11(9)20)21-16(10)23-17(24)14-12-5-6-13(26-12)15(14)18(23)25/h1-4,8,12-15H,5-7H2/t12-,13-,14-,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.69 g/mol, XLogP of 3.01, 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-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98273721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).