(4a-bromo-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1-methyl-5-phenylpyrazol-4-yl)methanone

C20H24BrN3O — CID 58724589

IUPAC(4a-bromo-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1-methyl-5-phenylpyrazol-4-yl)methanone
SMILESCn1ncc(C(=O)N2CCC3(Br)CCCCC3C2)c1-c1ccccc1
InChIInChI=1S/C20H24BrN3O/c1-23-18(15-7-3-2-4-8-15)17(13-22-23)19(25)24-12-11-20(21)10-6-5-9-16(20)14-24/h2-4,7-8,13,16H,5-6,9-12,14H2,1H3
InChIKeyOXORGWZUGLFNTK-UHFFFAOYSA-N
MW402.34 g/mol
LogP4.26
Rot. Bonds2

About (4a-bromo-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1-methyl-5-phenylpyrazol-4-yl)methanone

(4a-bromo-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1-methyl-5-phenylpyrazol-4-yl)methanone (PubChem CID 58724589) has the molecular formula C20H24BrN3O and a molecular weight of 402.34 g/mol. Its IUPAC name is (4a-bromo-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1-methyl-5-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(4a-bromo-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1-methyl-5-phenylpyrazol-4-yl)methanone
PubChem CID58724589
Molecular FormulaC20H24BrN3O
Molecular Weight402.34 g/mol
Exact Mass401.11
IUPAC Name(4a-bromo-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1-methyl-5-phenylpyrazol-4-yl)methanone
SMILESCn1ncc(C(=O)N2CCC3(Br)CCCCC3C2)c1-c1ccccc1
InChIInChI=1S/C20H24BrN3O/c1-23-18(15-7-3-2-4-8-15)17(13-22-23)19(25)24-12-11-20(21)10-6-5-9-16(20)14-24/h2-4,7-8,13,16H,5-6,9-12,14H2,1H3
InChIKeyOXORGWZUGLFNTK-UHFFFAOYSA-N
XLogP4.26
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4a-bromo-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1-methyl-5-phenylpyrazol-4-yl)methanone?
The IUPAC name of (4a-bromo-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1-methyl-5-phenylpyrazol-4-yl)methanone (CID 58724589) is (4a-bromo-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1-methyl-5-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for (4a-bromo-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1-methyl-5-phenylpyrazol-4-yl)methanone?
The canonical SMILES for (4a-bromo-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1-methyl-5-phenylpyrazol-4-yl)methanone is Cn1ncc(C(=O)N2CCC3(Br)CCCCC3C2)c1-c1ccccc1.
What is the InChIKey of (4a-bromo-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1-methyl-5-phenylpyrazol-4-yl)methanone?
The InChIKey is OXORGWZUGLFNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O/c1-23-18(15-7-3-2-4-8-15)17(13-22-23)19(25)24-12-11-20(21)10-6-5-9-16(20)14-24/h2-4,7-8,13,16H,5-6,9-12,14H2,1H3.
What are the key properties of (4a-bromo-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1-methyl-5-phenylpyrazol-4-yl)methanone?
(4a-bromo-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1-methyl-5-phenylpyrazol-4-yl)methanone has a molecular weight of 402.34 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-bromo-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(1-methyl-5-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 58724589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).