2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide

C8H11BrN4O3 — CID 47061723

IUPAC2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide
SMILESCCCNC(=O)Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C8H11BrN4O3/c1-2-3-10-7(14)5-12-4-6(9)8(11-12)13(15)16/h4H,2-3,5H2,1H3,(H,10,14)
InChIKeyXQXHQMPDBGIIDV-UHFFFAOYSA-N
MW291.11 g/mol
LogP1.08
Rot. Bonds5

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

2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide (PubChem CID 47061723) has the molecular formula C8H11BrN4O3 and a molecular weight of 291.11 g/mol. Its IUPAC name is 2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide
PubChem CID47061723
Molecular FormulaC8H11BrN4O3
Molecular Weight291.11 g/mol
Exact Mass290.00
IUPAC Name2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide
SMILESCCCNC(=O)Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C8H11BrN4O3/c1-2-3-10-7(14)5-12-4-6(9)8(11-12)13(15)16/h4H,2-3,5H2,1H3,(H,10,14)
InChIKeyXQXHQMPDBGIIDV-UHFFFAOYSA-N
XLogP1.08
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.11
LogP ≤ 51.08
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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Related Compounds

methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234
3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19567951
1-(4-bromo-3-nitropyrazol-1-yl)-3-(propylamino)propan-2-ol
CID 61175285
2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide
CID 47061724
2-(4-bromo-3-nitropyrazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 1076666
2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 47061729
2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 61059738
N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522099
2-(4-bromo-3-nitropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 55875056
2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone
CID 47061719
2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyanocycloheptyl)acetamide
CID 55874672
1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol
CID 61175480

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide?
The IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide (CID 47061723) is 2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide.
What is the SMILES notation for 2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide?
The canonical SMILES for 2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide is CCCNC(=O)Cn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide?
The InChIKey is XQXHQMPDBGIIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4O3/c1-2-3-10-7(14)5-12-4-6(9)8(11-12)13(15)16/h4H,2-3,5H2,1H3,(H,10,14).
What are the key properties of 2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide?
2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide has a molecular weight of 291.11 g/mol, XLogP of 1.08, 5 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-propylacetamide is sourced from PubChem (CID 47061723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).