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

C13H12BrClN4O4 — CID 1417720

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2-methoxyphenyl)acetamide
SMILESCOc1cc(Cl)ccc1NC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C13H12BrClN4O4/c1-7-12(14)13(19(21)22)17-18(7)6-11(20)16-9-4-3-8(15)5-10(9)23-2/h3-5H,6H2,1-2H3,(H,16,20)
InChIKeyZZYSPKIMXSDBQE-UHFFFAOYSA-N
MW403.62 g/mol
LogP3.16
Rot. Bonds5

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2-methoxyphenyl)acetamide (PubChem CID 1417720) has the molecular formula C13H12BrClN4O4 and a molecular weight of 403.62 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2-methoxyphenyl)acetamide
PubChem CID1417720
Molecular FormulaC13H12BrClN4O4
Molecular Weight403.62 g/mol
Exact Mass401.97
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2-methoxyphenyl)acetamide
SMILESCOc1cc(Cl)ccc1NC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C13H12BrClN4O4/c1-7-12(14)13(19(21)22)17-18(7)6-11(20)16-9-4-3-8(15)5-10(9)23-2/h3-5H,6H2,1-2H3,(H,16,20)
InChIKeyZZYSPKIMXSDBQE-UHFFFAOYSA-N
XLogP3.16
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 53.16
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

N-(4-chloro-2,5-dimethoxyphenyl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 1049537
2-(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-YL)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1101541
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 1101547
N-(5-chloro-2-methoxyphenyl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 749086
N-(5-chloro-2-methoxyphenyl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide
CID 749111
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 1101539
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)acetamide
CID 2172509
N-(5-chloro-2-methoxyphenyl)-4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 2239302
N-(5-chloro-2-methoxyphenyl)-2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 3106235
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 4237343
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-(4-chlorophenoxy)phenyl]acetamide
CID 6737807
N-(5-chloro-2-methoxyphenyl)-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 15993852

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2-methoxyphenyl)acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2-methoxyphenyl)acetamide (CID 1417720) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2-methoxyphenyl)acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2-methoxyphenyl)acetamide is COc1cc(Cl)ccc1NC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2-methoxyphenyl)acetamide?
The InChIKey is ZZYSPKIMXSDBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN4O4/c1-7-12(14)13(19(21)22)17-18(7)6-11(20)16-9-4-3-8(15)5-10(9)23-2/h3-5H,6H2,1-2H3,(H,16,20).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2-methoxyphenyl)acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-chloro-2-methoxyphenyl)acetamide has a molecular weight of 403.62 g/mol, XLogP of 3.16, 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-(4-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 1417720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).