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

C13H13BrN4O3 — CID 1256430

IUPACN-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCc1ccccc1
InChIInChI=1S/C13H13BrN4O3/c1-9-12(14)13(18(20)21)16-17(9)8-11(19)15-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,19)
InChIKeyKEPWTACDOKCAQK-UHFFFAOYSA-N
MW353.18 g/mol
LogP2.18
Rot. Bonds5

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

N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 1256430) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID1256430
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC NameN-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCc1ccccc1
InChIInChI=1S/C13H13BrN4O3/c1-9-12(14)13(18(20)21)16-17(9)8-11(19)15-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,19)
InChIKeyKEPWTACDOKCAQK-UHFFFAOYSA-N
XLogP2.18
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-benzyl-N-methyl-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 671670
N-Benzyl-2-(3-nitro-1H-pyrazol-1-YL)acetamide
CID 841686
N-[(4-chlorophenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749085
N-(2,5-difluorophenyl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 1259154
N-benzyl-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 1259173
2-(5-Methyl-3-nitro-pyrazol-1-yl)-N-(1-phenyl-ethyl)-acetamide
CID 2861112
4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2-phenylethyl)butanamide
CID 16003819
1-(4-Benzylpiperazin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 671632
N-benzyl-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide
CID 749622
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1019736
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 1250203
N-(4-fluorophenyl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 1250431

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide (CID 1256430) is N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is KEPWTACDOKCAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-9-12(14)13(18(20)21)16-17(9)8-11(19)15-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,19).
What are the key properties of N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide?
N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 353.18 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 1256430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).