3-(3,4-dimethylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 30541
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1c(n[nH]c1N)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]c(c1)N
• InChI: InChI=1S/C11H13N3/c1-7-3-4-9(5-8(7)2)10-6-11(12)14-13-10/h3-6H,1-2H3,(H3,12,13,14)
• InChIKey: ADUYXLFYSLLVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethylphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(3,4-dimethylphenyl)-2H-pyrazol-3-amine
• Synonyms: 5-(3,4-Dimethyl-phenyl)-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD02664119
• PubChem SID: 160993848
• PubChem CID: 5164486

CALCULATED PROPERTIES

• Acid pKa: 14.32776
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5924258
• LogD (pH = 7.4): 2.5976462
• Log P: 2.5977132
• Molar Refractivity: 58.5457 cm^3
• Polarizability: 22.791828 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false