3-(3-methylpyrazol-1-yl)-5-nitro-1,2-benzothiazole

C11H8N4O2S — CID 20634278

IUPAC3-(3-methylpyrazol-1-yl)-5-nitro-1,2-benzothiazole
SMILESCc1ccn(-c2nsc3ccc([N+](=O)[O-])cc23)n1
InChIInChI=1S/C11H8N4O2S/c1-7-4-5-14(12-7)11-9-6-8(15(16)17)2-3-10(9)18-13-11/h2-6H,1H3
InChIKeyYINNMOXVYKLICK-UHFFFAOYSA-N
MW260.28 g/mol
LogP2.70
Rot. Bonds2

About 3-(3-methylpyrazol-1-yl)-5-nitro-1,2-benzothiazole

3-(3-methylpyrazol-1-yl)-5-nitro-1,2-benzothiazole (PubChem CID 20634278) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 3-(3-methylpyrazol-1-yl)-5-nitro-1,2-benzothiazole.

Molecular Properties

Compound Name3-(3-methylpyrazol-1-yl)-5-nitro-1,2-benzothiazole
PubChem CID20634278
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name3-(3-methylpyrazol-1-yl)-5-nitro-1,2-benzothiazole
SMILESCc1ccn(-c2nsc3ccc([N+](=O)[O-])cc23)n1
InChIInChI=1S/C11H8N4O2S/c1-7-4-5-14(12-7)11-9-6-8(15(16)17)2-3-10(9)18-13-11/h2-6H,1H3
InChIKeyYINNMOXVYKLICK-UHFFFAOYSA-N
XLogP2.70
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 52.70
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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Related Compounds

4-(3-methylpyrazol-1-yl)-6-nitroquinazoline
CID 64588699
5-nitro-3-phenyl-1,2-benzothiazole
CID 12614594
1-methyl-3-(3-methylpyrazol-1-yl)-4-nitropyrazole
CID 103080568
ethyl 2-(5-nitro-1,2-benzothiazol-3-yl)acetate
CID 18314495
3-(4-chlorophenyl)-5-nitro-1,2-benzothiazole
CID 12614602
5-nitro-3-prop-2-enoxy-1,2-benzothiazole
CID 119089312
6-methoxy-2-(3-methylpyrazol-1-yl)-3-nitropyridine
CID 113287000
3-methyl-1-(3-methylsulfanyl-4-nitrophenyl)pyrazole
CID 134507873
4-methyl-2-(3-methylpyrazol-1-yl)-5-nitropyridine
CID 79175720
4-methyl-2-[(5-nitroindol-1-yl)methyl]-1,3-thiazole
CID 116619186
(2-chloro-4-nitrophenyl)-(3-methylpyrazol-1-yl)methanone
CID 166430610
1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpyrazole
CID 103594399

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpyrazol-1-yl)-5-nitro-1,2-benzothiazole?
The IUPAC name of 3-(3-methylpyrazol-1-yl)-5-nitro-1,2-benzothiazole (CID 20634278) is 3-(3-methylpyrazol-1-yl)-5-nitro-1,2-benzothiazole.
What is the SMILES notation for 3-(3-methylpyrazol-1-yl)-5-nitro-1,2-benzothiazole?
The canonical SMILES for 3-(3-methylpyrazol-1-yl)-5-nitro-1,2-benzothiazole is Cc1ccn(-c2nsc3ccc([N+](=O)[O-])cc23)n1.
What is the InChIKey of 3-(3-methylpyrazol-1-yl)-5-nitro-1,2-benzothiazole?
The InChIKey is YINNMOXVYKLICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c1-7-4-5-14(12-7)11-9-6-8(15(16)17)2-3-10(9)18-13-11/h2-6H,1H3.
What are the key properties of 3-(3-methylpyrazol-1-yl)-5-nitro-1,2-benzothiazole?
3-(3-methylpyrazol-1-yl)-5-nitro-1,2-benzothiazole has a molecular weight of 260.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpyrazol-1-yl)-5-nitro-1,2-benzothiazole is sourced from PubChem (CID 20634278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).