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

• ChemBase ID: 28518
• Molecular Formular: C9H13N5
• Molecular Mass: 191.23302
• Monoisotopic Mass: 191.11709544
• SMILES: c1(n2nc(cc2C)C)c(c([nH]n1)C)N
• Canonical SMILES: Cc1cc(n(n1)c1n[nH]c(c1N)C)C
• InChI: InChI=1S/C9H13N5/c1-5-4-6(2)14(13-5)9-8(10)7(3)11-12-9/h4H,10H2,1-3H3,(H,11,12)
• InChIKey: XABFKDQSDWJYFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-5-methyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1H-pyrazol-4-amine
• Synonyms: 3,5,5'-Trimethyl-1'H-1,3'-bipyrazol-4'-amine

Database IDs

• MDL Number: MFCD09972028
• PubChem SID: 160991825
• PubChem CID: 12560593

CALCULATED PROPERTIES

• Acid pKa: 18.926744
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.65798545
• LogD (pH = 7.4): 0.65925646
• Log P: 0.65927273
• Molar Refractivity: 58.0119 cm^3
• Polarizability: 19.978542 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false