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

C11H15BrN4O4 — CID 2857826

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCC1CCCO1
InChIInChI=1S/C11H15BrN4O4/c1-7-10(12)11(16(18)19)14-15(7)6-9(17)13-5-8-3-2-4-20-8/h8H,2-6H2,1H3,(H,13,17)
InChIKeyKOYYJLVDWOKNKO-UHFFFAOYSA-N
MW347.17 g/mol
LogP1.16
Rot. Bonds5

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 2857826) has the molecular formula C11H15BrN4O4 and a molecular weight of 347.17 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID2857826
Molecular FormulaC11H15BrN4O4
Molecular Weight347.17 g/mol
Exact Mass346.03
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCC1CCCO1
InChIInChI=1S/C11H15BrN4O4/c1-7-10(12)11(16(18)19)14-15(7)6-9(17)13-5-8-3-2-4-20-8/h8H,2-6H2,1H3,(H,13,17)
InChIKeyKOYYJLVDWOKNKO-UHFFFAOYSA-N
XLogP1.16
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 51.16
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 2857826) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCC1CCCO1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is KOYYJLVDWOKNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O4/c1-7-10(12)11(16(18)19)14-15(7)6-9(17)13-5-8-3-2-4-20-8/h8H,2-6H2,1H3,(H,13,17).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 347.17 g/mol, XLogP of 1.16, 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-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 2857826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).