2-(4-bromo-3-nitropyrazol-1-yl)-N-propan-2-ylpropanamide

C9H13BrN4O3 — CID 61192856

IUPAC2-(4-bromo-3-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)n1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C9H13BrN4O3/c1-5(2)11-9(15)6(3)13-4-7(10)8(12-13)14(16)17/h4-6H,1-3H3,(H,11,15)
InChIKeyDZZIQFOFSWJCLZ-UHFFFAOYSA-N
MW305.13 g/mol
LogP1.64
Rot. Bonds4

About 2-(4-bromo-3-nitropyrazol-1-yl)-N-propan-2-ylpropanamide

2-(4-bromo-3-nitropyrazol-1-yl)-N-propan-2-ylpropanamide (PubChem CID 61192856) has the molecular formula C9H13BrN4O3 and a molecular weight of 305.13 g/mol. Its IUPAC name is 2-(4-bromo-3-nitropyrazol-1-yl)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-(4-bromo-3-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
PubChem CID61192856
Molecular FormulaC9H13BrN4O3
Molecular Weight305.13 g/mol
Exact Mass304.02
IUPAC Name2-(4-bromo-3-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)n1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C9H13BrN4O3/c1-5(2)11-9(15)6(3)13-4-7(10)8(12-13)14(16)17/h4-6H,1-3H3,(H,11,15)
InChIKeyDZZIQFOFSWJCLZ-UHFFFAOYSA-N
XLogP1.64
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-propan-2-ylpropanamide?
The IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-N-propan-2-ylpropanamide (CID 61192856) is 2-(4-bromo-3-nitropyrazol-1-yl)-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-(4-bromo-3-nitropyrazol-1-yl)-N-propan-2-ylpropanamide?
The canonical SMILES for 2-(4-bromo-3-nitropyrazol-1-yl)-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)n1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 2-(4-bromo-3-nitropyrazol-1-yl)-N-propan-2-ylpropanamide?
The InChIKey is DZZIQFOFSWJCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O3/c1-5(2)11-9(15)6(3)13-4-7(10)8(12-13)14(16)17/h4-6H,1-3H3,(H,11,15).
What are the key properties of 2-(4-bromo-3-nitropyrazol-1-yl)-N-propan-2-ylpropanamide?
2-(4-bromo-3-nitropyrazol-1-yl)-N-propan-2-ylpropanamide has a molecular weight of 305.13 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-nitropyrazol-1-yl)-N-propan-2-ylpropanamide is sourced from PubChem (CID 61192856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).