4-bromo-1-methyl-3-nitropyrazole-5-carboxylic acid

C5H4BrN3O4 — CID 12845033

IUPAC4-bromo-1-methyl-3-nitropyrazole-5-carboxylic acid
SMILESCn1nc([N+](=O)[O-])c(Br)c1C(=O)O
InChIInChI=1S/C5H4BrN3O4/c1-8-3(5(10)11)2(6)4(7-8)9(12)13/h1H3,(H,10,11)
InChIKeyLRZZZPBEOYZOHW-UHFFFAOYSA-N
MW250.01 g/mol
LogP0.79
Rot. Bonds2

About 4-bromo-1-methyl-3-nitropyrazole-5-carboxylic acid

4-bromo-1-methyl-3-nitropyrazole-5-carboxylic acid (PubChem CID 12845033) has the molecular formula C5H4BrN3O4 and a molecular weight of 250.01 g/mol. Its IUPAC name is 4-bromo-1-methyl-3-nitropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-methyl-3-nitropyrazole-5-carboxylic acid
PubChem CID12845033
Molecular FormulaC5H4BrN3O4
Molecular Weight250.01 g/mol
Exact Mass248.94
IUPAC Name4-bromo-1-methyl-3-nitropyrazole-5-carboxylic acid
SMILESCn1nc([N+](=O)[O-])c(Br)c1C(=O)O
InChIInChI=1S/C5H4BrN3O4/c1-8-3(5(10)11)2(6)4(7-8)9(12)13/h1H3,(H,10,11)
InChIKeyLRZZZPBEOYZOHW-UHFFFAOYSA-N
XLogP0.79
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.01
LogP ≤ 50.79
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-3-nitropyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-1-methyl-3-nitropyrazole-5-carboxylic acid (CID 12845033) is 4-bromo-1-methyl-3-nitropyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-1-methyl-3-nitropyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-1-methyl-3-nitropyrazole-5-carboxylic acid is Cn1nc([N+](=O)[O-])c(Br)c1C(=O)O.
What is the InChIKey of 4-bromo-1-methyl-3-nitropyrazole-5-carboxylic acid?
The InChIKey is LRZZZPBEOYZOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrN3O4/c1-8-3(5(10)11)2(6)4(7-8)9(12)13/h1H3,(H,10,11).
What are the key properties of 4-bromo-1-methyl-3-nitropyrazole-5-carboxylic acid?
4-bromo-1-methyl-3-nitropyrazole-5-carboxylic acid has a molecular weight of 250.01 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-3-nitropyrazole-5-carboxylic acid is sourced from PubChem (CID 12845033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).