5-amino-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 244706
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: c1(c(cnn1C(C)C)C(=O)O)N
• Canonical SMILES: CC(n1ncc(c1N)C(=O)O)C
• InChI: InChI=1S/C7H11N3O2/c1-4(2)10-6(8)5(3-9-10)7(11)12/h3-4H,8H2,1-2H3,(H,11,12)
• InChIKey: IAJRTGABDFKUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-amino-1-isopropylpyrazole-4-carboxylic acid
• Synonyms: 5-amino-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD20642446
• PubChem SID: 164300616
• PubChem CID: 67124065

CALCULATED PROPERTIES

• Acid pKa: 4.148581
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.66017455
• LogD (pH = 7.4): -2.3481772
• Log P: 0.61770755
• Molar Refractivity: 55.3387 cm^3
• Polarizability: 16.133596 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.368

Product Information

• Purity: 95%