4-(5-bromo-2-fluorophenyl)-4-cyclopropyl-5,6,7,9-tetrahydropyrazolo[1,5-a]azocine-8-thione

C18H18BrFN2S — CID 123632660

IUPAC4-(5-bromo-2-fluorophenyl)-4-cyclopropyl-5,6,7,9-tetrahydropyrazolo[1,5-a]azocine-8-thione
SMILESFc1ccc(Br)cc1C1(C2CC2)CCCC(=S)Cn2nccc21
InChIInChI=1S/C18H18BrFN2S/c19-13-5-6-16(20)15(10-13)18(12-3-4-12)8-1-2-14(23)11-22-17(18)7-9-21-22/h5-7,9-10,12H,1-4,8,11H2
InChIKeyJMTFYAFOJCOMMY-UHFFFAOYSA-N
MW393.33 g/mol
LogP5.03
Rot. Bonds2

About 4-(5-bromo-2-fluorophenyl)-4-cyclopropyl-5,6,7,9-tetrahydropyrazolo[1,5-a]azocine-8-thione

4-(5-bromo-2-fluorophenyl)-4-cyclopropyl-5,6,7,9-tetrahydropyrazolo[1,5-a]azocine-8-thione (PubChem CID 123632660) has the molecular formula C18H18BrFN2S and a molecular weight of 393.33 g/mol. Its IUPAC name is 4-(5-bromo-2-fluorophenyl)-4-cyclopropyl-5,6,7,9-tetrahydropyrazolo[1,5-a]azocine-8-thione.

Molecular Properties

Compound Name4-(5-bromo-2-fluorophenyl)-4-cyclopropyl-5,6,7,9-tetrahydropyrazolo[1,5-a]azocine-8-thione
PubChem CID123632660
Molecular FormulaC18H18BrFN2S
Molecular Weight393.33 g/mol
Exact Mass392.04
IUPAC Name4-(5-bromo-2-fluorophenyl)-4-cyclopropyl-5,6,7,9-tetrahydropyrazolo[1,5-a]azocine-8-thione
SMILESFc1ccc(Br)cc1C1(C2CC2)CCCC(=S)Cn2nccc21
InChIInChI=1S/C18H18BrFN2S/c19-13-5-6-16(20)15(10-13)18(12-3-4-12)8-1-2-14(23)11-22-17(18)7-9-21-22/h5-7,9-10,12H,1-4,8,11H2
InChIKeyJMTFYAFOJCOMMY-UHFFFAOYSA-N
XLogP5.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.33
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(5-bromo-2-fluorophenyl)-4-cyclopropyl-5,6,7,9-tetrahydropyrazolo[1,5-a]azocine-8-thione with MolForge

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Related Compounds

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CID 86650266
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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluorophenyl)-4-cyclopropyl-5,6,7,9-tetrahydropyrazolo[1,5-a]azocine-8-thione?
The IUPAC name of 4-(5-bromo-2-fluorophenyl)-4-cyclopropyl-5,6,7,9-tetrahydropyrazolo[1,5-a]azocine-8-thione (CID 123632660) is 4-(5-bromo-2-fluorophenyl)-4-cyclopropyl-5,6,7,9-tetrahydropyrazolo[1,5-a]azocine-8-thione.
What is the SMILES notation for 4-(5-bromo-2-fluorophenyl)-4-cyclopropyl-5,6,7,9-tetrahydropyrazolo[1,5-a]azocine-8-thione?
The canonical SMILES for 4-(5-bromo-2-fluorophenyl)-4-cyclopropyl-5,6,7,9-tetrahydropyrazolo[1,5-a]azocine-8-thione is Fc1ccc(Br)cc1C1(C2CC2)CCCC(=S)Cn2nccc21.
What is the InChIKey of 4-(5-bromo-2-fluorophenyl)-4-cyclopropyl-5,6,7,9-tetrahydropyrazolo[1,5-a]azocine-8-thione?
The InChIKey is JMTFYAFOJCOMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2S/c19-13-5-6-16(20)15(10-13)18(12-3-4-12)8-1-2-14(23)11-22-17(18)7-9-21-22/h5-7,9-10,12H,1-4,8,11H2.
What are the key properties of 4-(5-bromo-2-fluorophenyl)-4-cyclopropyl-5,6,7,9-tetrahydropyrazolo[1,5-a]azocine-8-thione?
4-(5-bromo-2-fluorophenyl)-4-cyclopropyl-5,6,7,9-tetrahydropyrazolo[1,5-a]azocine-8-thione has a molecular weight of 393.33 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluorophenyl)-4-cyclopropyl-5,6,7,9-tetrahydropyrazolo[1,5-a]azocine-8-thione is sourced from PubChem (CID 123632660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).