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

• ChemBase ID: 122288
• Molecular Formular: C12H19N5
• Molecular Mass: 233.31276
• Monoisotopic Mass: 233.16404563
• SMILES: n1(nc(c(c1C)N)C)Cc1c(n(nc1C)C)C
• Canonical SMILES: Cc1nn(c(c1Cn1nc(c(c1C)N)C)C)C
• InChI: InChI=1S/C12H19N5/c1-7-11(9(3)16(5)14-7)6-17-10(4)12(13)8(2)15-17/h6,13H2,1-5H3
• InChIKey: YYDUOMZLYPAZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-4-amine
• IUPAC Traditional name: 3,5-dimethyl-1-[(trimethylpyrazol-4-yl)methyl]pyrazol-4-amine
• Synonyms: 3,5-dimethyl-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)methyl)-1H-pyrazol-4-amine

Database IDs

• PubChem SID: 162216641
• PubChem CID: 7017746

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38341042
• LogD (pH = 7.4): 0.38633868
• Log P: 0.38637608
• Molar Refractivity: 92.6602 cm^3
• Polarizability: 25.247406 Å^3
• Polar Surface Area: 61.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true