2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide

C13H13BrN4O3S — CID 1101534

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C13H13BrN4O3S/c1-8-12(14)13(18(20)21)16-17(8)7-11(19)15-9-5-3-4-6-10(9)22-2/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeyWJMCQENDZDGXTG-UHFFFAOYSA-N
MW385.24 g/mol
LogP3.22
Rot. Bonds5

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 1101534) has the molecular formula C13H13BrN4O3S and a molecular weight of 385.24 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide
PubChem CID1101534
Molecular FormulaC13H13BrN4O3S
Molecular Weight385.24 g/mol
Exact Mass383.99
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C13H13BrN4O3S/c1-8-12(14)13(18(20)21)16-17(8)7-11(19)15-9-5-3-4-6-10(9)22-2/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeyWJMCQENDZDGXTG-UHFFFAOYSA-N
XLogP3.22
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 53.22
H-Bond Donors ≤ 51
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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2,3-dimethylphenyl)acetamide
CID 19529547
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 19529284
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 19529280
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1258800
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 1203728
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19529658
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 19525421
N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1101533
N-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529862
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19529556
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2,3-dihydro-1H-inden-1-yl)acetamide
CID 71959987
N-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide
CID 19529749

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide (CID 1101534) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is WJMCQENDZDGXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3S/c1-8-12(14)13(18(20)21)16-17(8)7-11(19)15-9-5-3-4-6-10(9)22-2/h3-6H,7H2,1-2H3,(H,15,19).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 385.24 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 1101534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).