2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone

C9H11BrN4O4 — CID 47300970

IUPAC2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
SMILESO=C(Cn1cc(Br)c([N+](=O)[O-])n1)N1CCOCC1
InChIInChI=1S/C9H11BrN4O4/c10-7-5-13(11-9(7)14(16)17)6-8(15)12-1-3-18-4-2-12/h5H,1-4,6H2
InChIKeyYMCSSRMXVLYLPD-UHFFFAOYSA-N
MW319.12 g/mol
LogP0.41
Rot. Bonds3

About 2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone

2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone (PubChem CID 47300970) has the molecular formula C9H11BrN4O4 and a molecular weight of 319.12 g/mol. Its IUPAC name is 2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
PubChem CID47300970
Molecular FormulaC9H11BrN4O4
Molecular Weight319.12 g/mol
Exact Mass318.00
IUPAC Name2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
SMILESO=C(Cn1cc(Br)c([N+](=O)[O-])n1)N1CCOCC1
InChIInChI=1S/C9H11BrN4O4/c10-7-5-13(11-9(7)14(16)17)6-8(15)12-1-3-18-4-2-12/h5H,1-4,6H2
InChIKeyYMCSSRMXVLYLPD-UHFFFAOYSA-N
XLogP0.41
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.12
LogP ≤ 50.41
H-Bond Donors ≤ 50
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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Related Compounds

2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone
CID 47061719
4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine
CID 61175863
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234
1-morpholin-4-yl-2-(4-nitroimidazol-1-yl)ethanone
CID 820115
2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 61059738
2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide
CID 47061723
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 749623
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid
CID 62274312
2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
CID 61059590
1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol
CID 61175480
2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide
CID 47061724

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone?
The IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone (CID 47300970) is 2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone?
The canonical SMILES for 2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone is O=C(Cn1cc(Br)c([N+](=O)[O-])n1)N1CCOCC1.
What is the InChIKey of 2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone?
The InChIKey is YMCSSRMXVLYLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O4/c10-7-5-13(11-9(7)14(16)17)6-8(15)12-1-3-18-4-2-12/h5H,1-4,6H2.
What are the key properties of 2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone?
2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone has a molecular weight of 319.12 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone is sourced from PubChem (CID 47300970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).