(6-bromo-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone

C18H21BrN4O — CID 67361838

IUPAC(6-bromo-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone
SMILESCn1ncc(C(=O)N2CCC3CC(Br)CC=C3C2)c1-n1cccc1
InChIInChI=1S/C18H21BrN4O/c1-21-17(22-7-2-3-8-22)16(11-20-21)18(24)23-9-6-13-10-15(19)5-4-14(13)12-23/h2-4,7-8,11,13,15H,5-6,9-10,12H2,1H3
InChIKeyDIXFPIJFJJCGNC-UHFFFAOYSA-N
MW389.30 g/mol
LogP3.16
Rot. Bonds2

About (6-bromo-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone

(6-bromo-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone (PubChem CID 67361838) has the molecular formula C18H21BrN4O and a molecular weight of 389.30 g/mol. Its IUPAC name is (6-bromo-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(6-bromo-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone
PubChem CID67361838
Molecular FormulaC18H21BrN4O
Molecular Weight389.30 g/mol
Exact Mass388.09
IUPAC Name(6-bromo-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone
SMILESCn1ncc(C(=O)N2CCC3CC(Br)CC=C3C2)c1-n1cccc1
InChIInChI=1S/C18H21BrN4O/c1-21-17(22-7-2-3-8-22)16(11-20-21)18(24)23-9-6-13-10-15(19)5-4-14(13)12-23/h2-4,7-8,11,13,15H,5-6,9-10,12H2,1H3
InChIKeyDIXFPIJFJJCGNC-UHFFFAOYSA-N
XLogP3.16
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone?
The IUPAC name of (6-bromo-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone (CID 67361838) is (6-bromo-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone.
What is the SMILES notation for (6-bromo-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone?
The canonical SMILES for (6-bromo-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone is Cn1ncc(C(=O)N2CCC3CC(Br)CC=C3C2)c1-n1cccc1.
What is the InChIKey of (6-bromo-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone?
The InChIKey is DIXFPIJFJJCGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O/c1-21-17(22-7-2-3-8-22)16(11-20-21)18(24)23-9-6-13-10-15(19)5-4-14(13)12-23/h2-4,7-8,11,13,15H,5-6,9-10,12H2,1H3.
What are the key properties of (6-bromo-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone?
(6-bromo-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone has a molecular weight of 389.30 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 67361838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).