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

C5H4BrN3O4 — CID 154881721

IUPAC2-(5-bromo-3-nitropyrazol-1-yl)acetic acid
SMILESO=C(O)Cn1nc([N+](=O)[O-])cc1Br
InChIInChI=1S/C5H4BrN3O4/c6-3-1-4(9(12)13)7-8(3)2-5(10)11/h1H,2H2,(H,10,11)
InChIKeyBQPDKBXTFZCVDF-UHFFFAOYSA-N
MW250.01 g/mol
LogP0.64
Rot. Bonds3

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

2-(5-bromo-3-nitropyrazol-1-yl)acetic acid (PubChem CID 154881721) has the molecular formula C5H4BrN3O4 and a molecular weight of 250.01 g/mol. Its IUPAC name is 2-(5-bromo-3-nitropyrazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-3-nitropyrazol-1-yl)acetic acid
PubChem CID154881721
Molecular FormulaC5H4BrN3O4
Molecular Weight250.01 g/mol
Exact Mass248.94
IUPAC Name2-(5-bromo-3-nitropyrazol-1-yl)acetic acid
SMILESO=C(O)Cn1nc([N+](=O)[O-])cc1Br
InChIInChI=1S/C5H4BrN3O4/c6-3-1-4(9(12)13)7-8(3)2-5(10)11/h1H,2H2,(H,10,11)
InChIKeyBQPDKBXTFZCVDF-UHFFFAOYSA-N
XLogP0.64
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.01
LogP ≤ 50.64
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

3-(3,5-dinitropyrazol-1-yl)propanoic acid
CID 146680360
2-(1-methyl-3-nitropyrazol-5-yl)acetic acid
CID 50896684
ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate
CID 771926
3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid
CID 146680362
2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol
CID 135241157
2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid
CID 16785690
1-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid
CID 840107
methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate
CID 146569735
ethyl 2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]acetate
CID 86684029
1-(chloromethyl)-5-methyl-3-nitropyrazole
CID 7172341
1-ethyl-3-nitropyrazol-5-amine
CID 146680468
N-cyclohexyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749619

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-nitropyrazol-1-yl)acetic acid?
The IUPAC name of 2-(5-bromo-3-nitropyrazol-1-yl)acetic acid (CID 154881721) is 2-(5-bromo-3-nitropyrazol-1-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-3-nitropyrazol-1-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-3-nitropyrazol-1-yl)acetic acid is O=C(O)Cn1nc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-(5-bromo-3-nitropyrazol-1-yl)acetic acid?
The InChIKey is BQPDKBXTFZCVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrN3O4/c6-3-1-4(9(12)13)7-8(3)2-5(10)11/h1H,2H2,(H,10,11).
What are the key properties of 2-(5-bromo-3-nitropyrazol-1-yl)acetic acid?
2-(5-bromo-3-nitropyrazol-1-yl)acetic acid has a molecular weight of 250.01 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-nitropyrazol-1-yl)acetic acid is sourced from PubChem (CID 154881721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).