3-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide

C9H13BrN4O4 — CID 19567904

IUPAC3-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C9H13BrN4O4/c1-18-5-3-11-8(15)2-4-13-6-7(10)9(12-13)14(16)17/h6H,2-5H2,1H3,(H,11,15)
InChIKeyKEOKSMMHUGIFGV-UHFFFAOYSA-N
MW321.13 g/mol
LogP0.71
Rot. Bonds7

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

3-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide (PubChem CID 19567904) has the molecular formula C9H13BrN4O4 and a molecular weight of 321.13 g/mol. Its IUPAC name is 3-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide
PubChem CID19567904
Molecular FormulaC9H13BrN4O4
Molecular Weight321.13 g/mol
Exact Mass320.01
IUPAC Name3-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C9H13BrN4O4/c1-18-5-3-11-8(15)2-4-13-6-7(10)9(12-13)14(16)17/h6H,2-5H2,1H3,(H,11,15)
InChIKeyKEOKSMMHUGIFGV-UHFFFAOYSA-N
XLogP0.71
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide (CID 19567904) is 3-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide is COCCNC(=O)CCn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 3-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide?
The InChIKey is KEOKSMMHUGIFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O4/c1-18-5-3-11-8(15)2-4-13-6-7(10)9(12-13)14(16)17/h6H,2-5H2,1H3,(H,11,15).
What are the key properties of 3-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide?
3-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide has a molecular weight of 321.13 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 19567904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).