2-(3-nitropyrazol-1-yl)-1,3-benzothiazole

C10H6N4O2S — CID 49429533

IUPAC2-(3-nitropyrazol-1-yl)-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccn(-c2nc3ccccc3s2)n1
InChIInChI=1S/C10H6N4O2S/c15-14(16)9-5-6-13(12-9)10-11-7-3-1-2-4-8(7)17-10/h1-6H
InChIKeyUNXOVSZETHQRGT-UHFFFAOYSA-N
MW246.25 g/mol
LogP2.39
Rot. Bonds2

About 2-(3-nitropyrazol-1-yl)-1,3-benzothiazole

2-(3-nitropyrazol-1-yl)-1,3-benzothiazole (PubChem CID 49429533) has the molecular formula C10H6N4O2S and a molecular weight of 246.25 g/mol. Its IUPAC name is 2-(3-nitropyrazol-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-nitropyrazol-1-yl)-1,3-benzothiazole
PubChem CID49429533
Molecular FormulaC10H6N4O2S
Molecular Weight246.25 g/mol
Exact Mass246.02
IUPAC Name2-(3-nitropyrazol-1-yl)-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccn(-c2nc3ccccc3s2)n1
InChIInChI=1S/C10H6N4O2S/c15-14(16)9-5-6-13(12-9)10-11-7-3-1-2-4-8(7)17-10/h1-6H
InChIKeyUNXOVSZETHQRGT-UHFFFAOYSA-N
XLogP2.39
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 52.39
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'}

Analyze 2-(3-nitropyrazol-1-yl)-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzothiazol-2-yl)pyrazol-3-amine
CID 57073470
3-nitro-1-phenylpyrazole
CID 12581098
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-nitropyrazol-1-yl)acetamide
CID 47045997
2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 71891864
2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-benzothiazole
CID 66014520
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 87011101
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553482
CID 58036200
CID 58036200
1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
CID 3159622
1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine
CID 58976966
1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55666372
2-(3,5-dinitrophenyl)sulfinyl-1,3-benzothiazole
CID 12027378

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitropyrazol-1-yl)-1,3-benzothiazole?
The IUPAC name of 2-(3-nitropyrazol-1-yl)-1,3-benzothiazole (CID 49429533) is 2-(3-nitropyrazol-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3-nitropyrazol-1-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(3-nitropyrazol-1-yl)-1,3-benzothiazole is O=[N+]([O-])c1ccn(-c2nc3ccccc3s2)n1.
What is the InChIKey of 2-(3-nitropyrazol-1-yl)-1,3-benzothiazole?
The InChIKey is UNXOVSZETHQRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O2S/c15-14(16)9-5-6-13(12-9)10-11-7-3-1-2-4-8(7)17-10/h1-6H.
What are the key properties of 2-(3-nitropyrazol-1-yl)-1,3-benzothiazole?
2-(3-nitropyrazol-1-yl)-1,3-benzothiazole has a molecular weight of 246.25 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitropyrazol-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 49429533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).