2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C18H18BrN3O2 — CID 71834328

IUPAC2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1cccc(Cn2cc(Br)cn2)c1
InChIInChI=1S/C18H18BrN3O2/c19-13-9-20-21(11-13)10-12-4-3-5-14(8-12)22-17(23)15-6-1-2-7-16(15)18(22)24/h3-5,8-9,11,15-16H,1-2,6-7,10H2
InChIKeyYWJDCLQXQJGUEA-UHFFFAOYSA-N
MW388.27 g/mol
LogP3.37
Rot. Bonds3

About 2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 71834328) has the molecular formula C18H18BrN3O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is 2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID71834328
Molecular FormulaC18H18BrN3O2
Molecular Weight388.27 g/mol
Exact Mass387.06
IUPAC Name2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1cccc(Cn2cc(Br)cn2)c1
InChIInChI=1S/C18H18BrN3O2/c19-13-9-20-21(11-13)10-12-4-3-5-14(8-12)22-17(23)15-6-1-2-7-16(15)18(22)24/h3-5,8-9,11,15-16H,1-2,6-7,10H2
InChIKeyYWJDCLQXQJGUEA-UHFFFAOYSA-N
XLogP3.37
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aS)-2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17023597
2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]isoindole-1,3-dione
CID 168518090
(3aR,7aR)-2-[3-(pyrazol-1-ylmethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98452653
(3aS,7aR)-2-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17023712
(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
1-[(3-azidophenyl)methyl]-4-bromopyrazole
CID 169325657
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-chlorobenzenesulfonamide
CID 22206733
(4-benzylpiperazin-1-yl)-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]methanone
CID 19290845
(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221
2-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 71834384
(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
2-[3-(3-aminoprop-1-ynyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 60812852

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 71834328) is 2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1c1cccc(Cn2cc(Br)cn2)c1.
What is the InChIKey of 2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is YWJDCLQXQJGUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2/c19-13-9-20-21(11-13)10-12-4-3-5-14(8-12)22-17(23)15-6-1-2-7-16(15)18(22)24/h3-5,8-9,11,15-16H,1-2,6-7,10H2.
What are the key properties of 2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 388.27 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 71834328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).