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

C13H13BrN4O4 — CID 1257584

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C13H13BrN4O4/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)
InChIKeyGCOIFZPDHXLLFA-UHFFFAOYSA-N
MW369.18 g/mol
LogP2.51
Rot. Bonds5

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyphenyl)acetamide (PubChem CID 1257584) has the molecular formula C13H13BrN4O4 and a molecular weight of 369.18 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyphenyl)acetamide
PubChem CID1257584
Molecular FormulaC13H13BrN4O4
Molecular Weight369.18 g/mol
Exact Mass368.01
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C
InChIInChI=1S/C13H13BrN4O4/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)
InChIKeyGCOIFZPDHXLLFA-UHFFFAOYSA-N
XLogP2.51
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.18
LogP ≤ 52.51
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyphenyl)acetamide (CID 1257584) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyphenyl)acetamide?
The InChIKey is GCOIFZPDHXLLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O4/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-methoxyphenyl)acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methoxyphenyl)acetamide has a molecular weight of 369.18 g/mol, XLogP of 2.51, 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-methoxyphenyl)acetamide is sourced from PubChem (CID 1257584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).