2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyano-1-cyclopropylethyl)acetamide

C11H12BrN5O3 — CID 47061729

IUPAC2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyano-1-cyclopropylethyl)acetamide
SMILESCC(C#N)(NC(=O)Cn1cc(Br)c([N+](=O)[O-])n1)C1CC1
InChIInChI=1S/C11H12BrN5O3/c1-11(6-13,7-2-3-7)14-9(18)5-16-4-8(12)10(15-16)17(19)20/h4,7H,2-3,5H2,1H3,(H,14,18)
InChIKeyLKNQKJJCYPJVAR-UHFFFAOYSA-N
MW342.15 g/mol
LogP1.36
Rot. Bonds5

About 2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyano-1-cyclopropylethyl)acetamide

2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyano-1-cyclopropylethyl)acetamide (PubChem CID 47061729) has the molecular formula C11H12BrN5O3 and a molecular weight of 342.15 g/mol. Its IUPAC name is 2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyano-1-cyclopropylethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyano-1-cyclopropylethyl)acetamide
PubChem CID47061729
Molecular FormulaC11H12BrN5O3
Molecular Weight342.15 g/mol
Exact Mass341.01
IUPAC Name2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyano-1-cyclopropylethyl)acetamide
SMILESCC(C#N)(NC(=O)Cn1cc(Br)c([N+](=O)[O-])n1)C1CC1
InChIInChI=1S/C11H12BrN5O3/c1-11(6-13,7-2-3-7)14-9(18)5-16-4-8(12)10(15-16)17(19)20/h4,7H,2-3,5H2,1H3,(H,14,18)
InChIKeyLKNQKJJCYPJVAR-UHFFFAOYSA-N
XLogP1.36
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 51.36
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-3-nitropyrazol-1-yl)-N-(1-cyano-1-cyclopropylethyl)acetamide?
The IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyano-1-cyclopropylethyl)acetamide (CID 47061729) is 2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyano-1-cyclopropylethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyano-1-cyclopropylethyl)acetamide?
The canonical SMILES for 2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyano-1-cyclopropylethyl)acetamide is CC(C#N)(NC(=O)Cn1cc(Br)c([N+](=O)[O-])n1)C1CC1.
What is the InChIKey of 2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyano-1-cyclopropylethyl)acetamide?
The InChIKey is LKNQKJJCYPJVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O3/c1-11(6-13,7-2-3-7)14-9(18)5-16-4-8(12)10(15-16)17(19)20/h4,7H,2-3,5H2,1H3,(H,14,18).
What are the key properties of 2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyano-1-cyclopropylethyl)acetamide?
2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyano-1-cyclopropylethyl)acetamide has a molecular weight of 342.15 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyano-1-cyclopropylethyl)acetamide is sourced from PubChem (CID 47061729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).