3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide

C8H11BrN4O3 — CID 19567951

IUPAC3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide
SMILESCCNC(=O)CCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C8H11BrN4O3/c1-2-10-7(14)3-4-12-5-6(9)8(11-12)13(15)16/h5H,2-4H2,1H3,(H,10,14)
InChIKeyZXOHPGWPLWTNEQ-UHFFFAOYSA-N
MW291.11 g/mol
LogP1.08
Rot. Bonds5

About 3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide

3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide (PubChem CID 19567951) has the molecular formula C8H11BrN4O3 and a molecular weight of 291.11 g/mol. Its IUPAC name is 3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide.

Molecular Properties

Compound Name3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide
PubChem CID19567951
Molecular FormulaC8H11BrN4O3
Molecular Weight291.11 g/mol
Exact Mass290.00
IUPAC Name3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide
SMILESCCNC(=O)CCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C8H11BrN4O3/c1-2-10-7(14)3-4-12-5-6(9)8(11-12)13(15)16/h5H,2-4H2,1H3,(H,10,14)
InChIKeyZXOHPGWPLWTNEQ-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

3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide
CID 19567881
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide
CID 19567852
3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-(4-methylphenyl)propyl]propanamide
CID 19567782
2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide
CID 47061723
N-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 19567775
3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide
CID 19567739
ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate
CID 56806543
N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine
CID 61387851
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine
CID 61177776
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234
4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
CID 19567947

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide?
The IUPAC name of 3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide (CID 19567951) is 3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide.
What is the SMILES notation for 3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide?
The canonical SMILES for 3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide is CCNC(=O)CCn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide?
The InChIKey is ZXOHPGWPLWTNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4O3/c1-2-10-7(14)3-4-12-5-6(9)8(11-12)13(15)16/h5H,2-4H2,1H3,(H,10,14).
What are the key properties of 3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide?
3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide 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 3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide is sourced from PubChem (CID 19567951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).