2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetate

C6H5BrN3O4- — CID 5078847

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetate
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)[O-]
InChIInChI=1S/C6H6BrN3O4/c1-3-5(7)6(10(13)14)8-9(3)2-4(11)12/h2H2,1H3,(H,11,12)/p-1
InChIKeyJUGOZTZNWGFYHL-UHFFFAOYSA-M
MW263.03 g/mol
LogP-0.39
Rot. Bonds3

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetate

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetate (PubChem CID 5078847) has the molecular formula C6H5BrN3O4- and a molecular weight of 263.03 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetate
PubChem CID5078847
Molecular FormulaC6H5BrN3O4-
Molecular Weight263.03 g/mol
Exact Mass261.95
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetate
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)[O-]
InChIInChI=1S/C6H6BrN3O4/c1-3-5(7)6(10(13)14)8-9(3)2-4(11)12/h2H2,1H3,(H,11,12)/p-1
InChIKeyJUGOZTZNWGFYHL-UHFFFAOYSA-M
XLogP-0.39
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.03
LogP ≤ 5-0.39
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

(4-Bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetic acid
CID 1230022
(5-Methyl-3-nitro-1H-pyrazol-1-yl)acetic acid
CID 1230023
(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetic acid
CID 1279585
ethyl (4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetate
CID 771924
2-{4-bromo-3-nitro-5-methyl-1H-pyrazol-1-yl}acetamide
CID 1207991
5-Methyl-3,4-dinitro-1H-pyrazole-1-acetic acid
CID 3104804
Methyl 2-(4-bromo-5-methyl-3-nitropyrazolyl)acetate
CID 1270476
2-(5-Methyl-3,4-dinitropyrazol-1-yl)acetate
CID 7089383
4-Bromo-1,3-dimethyl-5-nitro-1H-pyrazole
CID 12634222
4-Bromo-1,5-dimethyl-3-nitropyrazole
CID 68580022
2-(4-bromo-3-methyl-5-nitroso-1H-pyrazol-2-ium-2-yl)acetic acid
CID 163756468
2-(5-Methyl-3-nitropyrazol-1-yl)acetate
CID 5078848

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetate?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetate (CID 5078847) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetate.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetate?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetate is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)[O-].
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetate?
The InChIKey is JUGOZTZNWGFYHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6BrN3O4/c1-3-5(7)6(10(13)14)8-9(3)2-4(11)12/h2H2,1H3,(H,11,12)/p-1.
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetate?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetate has a molecular weight of 263.03 g/mol, XLogP of -0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 5078847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).