2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 17180
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1(c(c(c(n1)C)N)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)N)C
• InChI: InChI=1S/C7H11N3O2/c1-4-7(8)5(2)10(9-4)3-6(11)12/h3,8H2,1-2H3,(H,11,12)
• InChIKey: JNPJNBBUGOGDFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (4-amino-3,5-dimethylpyrazol-1-yl)acetic acid
• Synonyms: 2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid; (4-Amino-3,5-dimethyl-pyrazol-1-yl)-acetic acid; (4-amino-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD04969595
• PubChem SID: 160980487
• PubChem CID: 3159650

CALCULATED PROPERTIES

• Acid pKa: 3.9562848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2646368
• LogD (pH = 7.4): -3.8522503
• Log P: -0.9156662
• Molar Refractivity: 55.4876 cm^3
• Polarizability: 16.078451 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false