2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole

C8H7BrN4O2S — CID 102771553

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole
SMILESCc1nn(-c2ncc([N+](=O)[O-])s2)c(C)c1Br
InChIInChI=1S/C8H7BrN4O2S/c1-4-7(9)5(2)12(11-4)8-10-3-6(16-8)13(14)15/h3H,1-2H3
InChIKeyXEHMNLNZBCEPQJ-UHFFFAOYSA-N
MW303.14 g/mol
LogP2.62
Rot. Bonds2

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole (PubChem CID 102771553) has the molecular formula C8H7BrN4O2S and a molecular weight of 303.14 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole
PubChem CID102771553
Molecular FormulaC8H7BrN4O2S
Molecular Weight303.14 g/mol
Exact Mass301.95
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole
SMILESCc1nn(-c2ncc([N+](=O)[O-])s2)c(C)c1Br
InChIInChI=1S/C8H7BrN4O2S/c1-4-7(9)5(2)12(11-4)8-10-3-6(16-8)13(14)15/h3H,1-2H3
InChIKeyXEHMNLNZBCEPQJ-UHFFFAOYSA-N
XLogP2.62
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole (CID 102771553) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole is Cc1nn(-c2ncc([N+](=O)[O-])s2)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole?
The InChIKey is XEHMNLNZBCEPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4O2S/c1-4-7(9)5(2)12(11-4)8-10-3-6(16-8)13(14)15/h3H,1-2H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole has a molecular weight of 303.14 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole is sourced from PubChem (CID 102771553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).