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

C8H8N4O2S — CID 102771934

IUPAC2-(3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole
SMILESCc1cc(C)n(-c2ncc([N+](=O)[O-])s2)n1
InChIInChI=1S/C8H8N4O2S/c1-5-3-6(2)11(10-5)8-9-4-7(15-8)12(13)14/h3-4H,1-2H3
InChIKeyIKMHWJQIEDZHPO-UHFFFAOYSA-N
MW224.25 g/mol
LogP1.85
Rot. Bonds2

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

2-(3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole (PubChem CID 102771934) has the molecular formula C8H8N4O2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole
PubChem CID102771934
Molecular FormulaC8H8N4O2S
Molecular Weight224.25 g/mol
Exact Mass224.04
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole
SMILESCc1cc(C)n(-c2ncc([N+](=O)[O-])s2)n1
InChIInChI=1S/C8H8N4O2S/c1-5-3-6(2)11(10-5)8-9-4-7(15-8)12(13)14/h3-4H,1-2H3
InChIKeyIKMHWJQIEDZHPO-UHFFFAOYSA-N
XLogP1.85
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 51.85
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-(3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole (CID 102771934) is 2-(3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole is Cc1cc(C)n(-c2ncc([N+](=O)[O-])s2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole?
The InChIKey is IKMHWJQIEDZHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S/c1-5-3-6(2)11(10-5)8-9-4-7(15-8)12(13)14/h3-4H,1-2H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole?
2-(3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole has a molecular weight of 224.25 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole is sourced from PubChem (CID 102771934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).