2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine

• ChemBase ID: 17627
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: c1(c(n[nH]c1C)C)CCN
• Canonical SMILES: NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C7H13N3/c1-5-7(3-4-8)6(2)10-9-5/h3-4,8H2,1-2H3,(H,9,10)
• InChIKey: MBQAPXFDQYOMRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine
• Synonyms: 2-(3,5-Dimethyl-1H-pyrazol-4-yl)-ethylamine; 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine

Database IDs

• CAS Number: 423176-38-9
• MDL Number: MFCD03043480
• PubChem SID: 160980934
• PubChem CID: 650797

CALCULATED PROPERTIES

• Acid pKa: 16.283825
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.981814
• LogD (pH = 7.4): -2.173877
• Log P: 0.02279094
• Molar Refractivity: 42.715 cm^3
• Polarizability: 15.78837 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false