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

C6H6BrN3O4 — CID 1230022

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetic acid
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)
InChIKeyJUGOZTZNWGFYHL-UHFFFAOYSA-N
MW264.03 g/mol
LogP0.95
Rot. Bonds3

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetic acid (PubChem CID 1230022) has the molecular formula C6H6BrN3O4 and a molecular weight of 264.03 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetic acid
PubChem CID1230022
Molecular FormulaC6H6BrN3O4
Molecular Weight264.03 g/mol
Exact Mass262.95
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetic acid
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)
InChIKeyJUGOZTZNWGFYHL-UHFFFAOYSA-N
XLogP0.95
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.03
LogP ≤ 50.95
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

(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-1,5-dimethyl-3-nitropyrazole
CID 68580022
[1-(Carboxymethyl)-5-methyl-3-nitropyrazol-4-yl]-hydroxyazanium;hydrate
CID 161457020
2-(4-bromo-3-methyl-5-nitroso-1H-pyrazol-2-ium-2-yl)acetic acid
CID 163756468
2-(4-Bromo-5-methyl-3-nitropyrazol-1-yl)acetate
CID 5078847
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)acetic acid?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetic acid (CID 1230022) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetic acid.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetic acid?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetic acid is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)O.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetic acid?
The InChIKey is JUGOZTZNWGFYHL-UHFFFAOYSA-N. 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).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetic acid?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetic acid has a molecular weight of 264.03 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetic acid is sourced from PubChem (CID 1230022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).