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

C13H13BrN4O4 — CID 1082041

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)acetamide
SMILESCc1ccc(O)c(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c1
InChIInChI=1S/C13H13BrN4O4/c1-7-3-4-10(19)9(5-7)15-11(20)6-17-8(2)12(14)13(16-17)18(21)22/h3-5,19H,6H2,1-2H3,(H,15,20)
InChIKeySIBUOKQEHRMUIJ-UHFFFAOYSA-N
MW369.18 g/mol
LogP2.51
Rot. Bonds4

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)acetamide (PubChem CID 1082041) 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-hydroxy-5-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)acetamide
PubChem CID1082041
Molecular FormulaC13H13BrN4O4
Molecular Weight369.18 g/mol
Exact Mass368.01
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)acetamide
SMILESCc1ccc(O)c(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c1
InChIInChI=1S/C13H13BrN4O4/c1-7-3-4-10(19)9(5-7)15-11(20)6-17-8(2)12(14)13(16-17)18(21)22/h3-5,19H,6H2,1-2H3,(H,15,20)
InChIKeySIBUOKQEHRMUIJ-UHFFFAOYSA-N
XLogP2.51
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.18
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-hydroxy-5-methylphenyl)acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)acetamide (CID 1082041) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)acetamide is Cc1ccc(O)c(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)acetamide?
The InChIKey is SIBUOKQEHRMUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O4/c1-7-3-4-10(19)9(5-7)15-11(20)6-17-8(2)12(14)13(16-17)18(21)22/h3-5,19H,6H2,1-2H3,(H,15,20).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-hydroxy-5-methylphenyl)acetamide has a molecular weight of 369.18 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 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-hydroxy-5-methylphenyl)acetamide is sourced from PubChem (CID 1082041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).