methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate

C6H6BrN3O4 — CID 61176234

IUPACmethyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
SMILESCOC(=O)Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C6H6BrN3O4/c1-14-5(11)3-9-2-4(7)6(8-9)10(12)13/h2H,3H2,1H3
InChIKeyKOYNJMWNZQEFPA-UHFFFAOYSA-N
MW264.03 g/mol
LogP0.73
Rot. Bonds3

About methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate

methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate (PubChem CID 61176234) has the molecular formula C6H6BrN3O4 and a molecular weight of 264.03 g/mol. Its IUPAC name is methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
PubChem CID61176234
Molecular FormulaC6H6BrN3O4
Molecular Weight264.03 g/mol
Exact Mass262.95
IUPAC Namemethyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
SMILESCOC(=O)Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C6H6BrN3O4/c1-14-5(11)3-9-2-4(7)6(8-9)10(12)13/h2H,3H2,1H3
InChIKeyKOYNJMWNZQEFPA-UHFFFAOYSA-N
XLogP0.73
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.03
LogP ≤ 50.73
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)-N-propylacetamide
CID 47061723
2-(4-bromo-3-nitropyrazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 1076666
2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 61059738
2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone
CID 47061719
ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate
CID 56806543
1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol
CID 61175480
methyl 2-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]acetate
CID 19465211
3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19567951
2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide
CID 47061724
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 47300929
2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 47300970

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate?
The IUPAC name of methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate (CID 61176234) is methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate?
The canonical SMILES for methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate is COC(=O)Cn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate?
The InChIKey is KOYNJMWNZQEFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN3O4/c1-14-5(11)3-9-2-4(7)6(8-9)10(12)13/h2H,3H2,1H3.
What are the key properties of methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate?
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate has a molecular weight of 264.03 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 61176234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).