2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazole-3-thione

C12H14BrN3S — CID 65349474

IUPAC2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazole-3-thione
SMILESCC(C)(C)c1cc(=S)n(-c2ccc(Br)cn2)[nH]1
InChIInChI=1S/C12H14BrN3S/c1-12(2,3)9-6-11(17)16(15-9)10-5-4-8(13)7-14-10/h4-7,15H,1-3H3
InChIKeySMTQLAISBAPLCF-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.99
Rot. Bonds1

About 2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazole-3-thione

2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazole-3-thione (PubChem CID 65349474) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazole-3-thione
PubChem CID65349474
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazole-3-thione
SMILESCC(C)(C)c1cc(=S)n(-c2ccc(Br)cn2)[nH]1
InChIInChI=1S/C12H14BrN3S/c1-12(2,3)9-6-11(17)16(15-9)10-5-4-8(13)7-14-10/h4-7,15H,1-3H3
InChIKeySMTQLAISBAPLCF-UHFFFAOYSA-N
XLogP3.99
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazole-3-thione?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazole-3-thione (CID 65349474) is 2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazole-3-thione.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazole-3-thione?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazole-3-thione is CC(C)(C)c1cc(=S)n(-c2ccc(Br)cn2)[nH]1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazole-3-thione?
The InChIKey is SMTQLAISBAPLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c1-12(2,3)9-6-11(17)16(15-9)10-5-4-8(13)7-14-10/h4-7,15H,1-3H3.
What are the key properties of 2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazole-3-thione?
2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazole-3-thione has a molecular weight of 312.24 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazole-3-thione is sourced from PubChem (CID 65349474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).