(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

C18H16ClN3O3 — CID 98273731

IUPAC(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
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccn(Cc3ccccc3Cl)n1)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C18H16ClN3O3/c19-11-4-2-1-3-10(11)9-21-8-7-14(20-21)22-17(23)15-12-5-6-13(25-12)16(15)18(22)24/h1-4,7-8,12-13,15-16H,5-6,9H2/t12-,13-,15-,16+/m0/s1
InChIKeySRNHROZOPRNPHB-DARAHFNDSA-N
MW357.80 g/mol
LogP2.25
Rot. Bonds3

About (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

(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 (PubChem CID 98273731) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98273731
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name(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
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccn(Cc3ccccc3Cl)n1)[C@@H]1CC[C@@H]2O1
InChIInChI=1S/C18H16ClN3O3/c19-11-4-2-1-3-10(11)9-21-8-7-14(20-21)22-17(23)15-12-5-6-13(25-12)16(15)18(22)24/h1-4,7-8,12-13,15-16H,5-6,9H2/t12-,13-,15-,16+/m0/s1
InChIKeySRNHROZOPRNPHB-DARAHFNDSA-N
XLogP2.25
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.25
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,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-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 124721925
(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,7aR)-2-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98333192
2-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 17024419
(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
(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
(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
(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-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98273659
(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
2-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 17026152

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2[C@H](C(=O)N1c1ccn(Cc3ccccc3Cl)n1)[C@@H]1CC[C@@H]2O1.
What is the InChIKey of (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?
The InChIKey is SRNHROZOPRNPHB-DARAHFNDSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c19-11-4-2-1-3-10(11)9-21-8-7-14(20-21)22-17(23)15-12-5-6-13(25-12)16(15)18(22)24/h1-4,7-8,12-13,15-16H,5-6,9H2/t12-,13-,15-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 357.80 g/mol, XLogP of 2.25, 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-[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 98273731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).