2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C17H17BrN6O4 — CID 1019736

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C17H17BrN6O4/c1-10-14(18)16(24(27)28)20-22(10)9-13(25)19-15-11(2)21(3)23(17(15)26)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,19,25)
InChIKeyTXOZXPJYMVFYOB-UHFFFAOYSA-N
MW449.27 g/mol
LogP2.30
Rot. Bonds5

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 1019736) has the molecular formula C17H17BrN6O4 and a molecular weight of 449.27 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
PubChem CID1019736
Molecular FormulaC17H17BrN6O4
Molecular Weight449.27 g/mol
Exact Mass448.05
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C17H17BrN6O4/c1-10-14(18)16(24(27)28)20-22(10)9-13(25)19-15-11(2)21(3)23(17(15)26)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,19,25)
InChIKeyTXOZXPJYMVFYOB-UHFFFAOYSA-N
XLogP2.30
TPSA116.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2,5-difluorophenyl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 1259154
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
N-benzyl-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 1256430
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2,5-dimethylphenyl)acetamide
CID 1259574
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(4-isopropylphenyl)acetamide
CID 1509690
N-[4-(acetylamino)phenyl]-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 1509845
4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)butanamide
CID 2239306
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2-ethylphenyl)propanamide
CID 2980658
N-benzyl-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-methylacetamide
CID 1082047
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetamide
CID 1357190
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(1-phenylethyl)acetamide
CID 3951671

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 1019736) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The InChIKey is TXOZXPJYMVFYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6O4/c1-10-14(18)16(24(27)28)20-22(10)9-13(25)19-15-11(2)21(3)23(17(15)26)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,19,25).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 449.27 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 1019736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).