4-amino-1,5-dimethyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283866
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: c1(nn(c(c1N)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c(c1N)C)C
• InChI: InChI=1S/C6H9N3O2/c1-3-4(7)5(6(10)11)8-9(3)2/h7H2,1-2H3,(H,10,11)
• InChIKey: CKIUXQOQGQBDAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,5-dimethyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-amino-1,5-dimethylpyrazole-3-carboxylic acid
• Synonyms: 4-amino-1,5-dimethyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08556300
• PubChem SID: 180669397
• PubChem CID: 19614737

CALCULATED PROPERTIES

• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.7846541
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2521101
• LogD (pH = 7.4): -2.80431
• Log P: 0.46517447
• Molar Refractivity: 51.6957 cm^3
• Polarizability: 14.249766 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.251

Product Information

• Purity: 95%