4-Bromo-2-methyl-2H-pyrazole-3-carboxylic acid

• CAS: 84547-84-2
• Catalog Number: ACM84547842
• Category: Bromine Series
• Molecular Weight: 205.01
• Molecular Formula: C₅H₅BrN₂O₂
• Synonyms: 84547-84-2, 4-bromo-1-methyl-1H-pyrazole-5-carboxylic acid, 4-Bromo-2-methyl-2H-pyrazole-3-carboxylic acid, 4-Bromo-1-methylpyrazole-3-carboxy acid, 4-bromo-2-methylpyrazole-3-carboxylic acid, 4-bromo-1-methylpyrazole-5-carboxylic acid, TimTec1_000450, zlchem 596, AC1LDRMQ, PubChem19973, AC1Q40DN, SureCN1357879, MLS000685520, CTK3E7874, ZLD0043, MolPort-000-152-221, BB_SC-8787, HMS1535E10, HMS2618K16, ACT05883
• IUPAC Name: 4-bromo-2-methylpyrazole-3-carboxylic acid
• Canonical SMILES: CN1C(=C(C=N1)Br)C(=O)O
• InChI Key: YXIJCAVZGBGUKM-UHFFFAOYSA-N
• Boiling Point: 347.4ºC at 760 mmHg
• Flash Point: 163.9ºC
• Density: 1.93g/cm³
• Exact Mass: 203.95300
• H-Bond Acceptor: 3
• H-Bond Donor: 1

Custom Q&A

What is the molecular formula of the compound?

The molecular formula is C5H5BrN2O2.

What is the molecular weight of the compound?

The molecular weight is 205.01 g/mol.

What is the IUPAC name of the compound?

The IUPAC name is 4-bromo-2-methylpyrazole-3-carboxylic acid.

What is the InChI of the compound?

The InChI is InChI=1S/C5H5BrN2O2/c1-8-4(5(9)10)3(6)2-7-8/h2H,1H3,(H,9,10).

What is the InChIKey of the compound?

The InChIKey is YXIJCAVZGBGUKM-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES is CN1C(=C(C=N1)Br)C(=O)O.

What is the CAS number of the compound?

The CAS number is 84547-84-2.

What is the European Community (EC) number of the compound?

The European Community (EC) number is 673-169-7.

What is the ChEMBL ID of the compound?

The ChEMBL ID is CHEMBL1899934.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value is 0.8.