4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide

C12H8BrN5O3S — CID 135803309

IUPAC4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide
SMILESCc1ccc2nc(NC(=O)c3n[nH]c([N+](=O)[O-])c3Br)sc2c1
InChIInChI=1S/C12H8BrN5O3S/c1-5-2-3-6-7(4-5)22-12(14-6)15-11(19)9-8(13)10(17-16-9)18(20)21/h2-4H,1H3,(H,16,17)(H,14,15,19)
InChIKeyOOJQOTUXDSEOFM-UHFFFAOYSA-N
MW382.20 g/mol
LogP3.25
Rot. Bonds3

About 4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide

4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135803309) has the molecular formula C12H8BrN5O3S and a molecular weight of 382.20 g/mol. Its IUPAC name is 4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135803309
Molecular FormulaC12H8BrN5O3S
Molecular Weight382.20 g/mol
Exact Mass380.95
IUPAC Name4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide
SMILESCc1ccc2nc(NC(=O)c3n[nH]c([N+](=O)[O-])c3Br)sc2c1
InChIInChI=1S/C12H8BrN5O3S/c1-5-2-3-6-7(4-5)22-12(14-6)15-11(19)9-8(13)10(17-16-9)18(20)21/h2-4H,1H3,(H,16,17)(H,14,15,19)
InChIKeyOOJQOTUXDSEOFM-UHFFFAOYSA-N
XLogP3.25
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 53.25
H-Bond Donors ≤ 52
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

3-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 46491477
5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089503
4-bromo-3-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 103830434
5-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-2-propylsulfonylpyrimidine-4-carboxamide
CID 35181660
4-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-1H-pyrazole-5-carboxamide
CID 19479289
3-amino-4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 61091774
3-bromo-5-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 107951417
3-amino-N-(6-methyl-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 104740830
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea
CID 24970910
2-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 79765196
N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
CID 3554720
3,5-diacetamido-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 35983210

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide (CID 135803309) is 4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide is Cc1ccc2nc(NC(=O)c3n[nH]c([N+](=O)[O-])c3Br)sc2c1.
What is the InChIKey of 4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is OOJQOTUXDSEOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN5O3S/c1-5-2-3-6-7(4-5)22-12(14-6)15-11(19)9-8(13)10(17-16-9)18(20)21/h2-4H,1H3,(H,16,17)(H,14,15,19).
What are the key properties of 4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide?
4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 382.20 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).