1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-4-amine

• ChemBase ID: 122290
• Molecular Formular: C9H13N5
• Molecular Mass: 191.23302
• Monoisotopic Mass: 191.11709544
• SMILES: n1(ncc(c1)N)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)Cn1ncc(c1)N
• InChI: InChI=1S/C9H13N5/c1-2-13-5-8(3-11-13)6-14-7-9(10)4-12-14/h3-5,7H,2,6,10H2,1H3
• InChIKey: OTUVHSWCORQIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-amine
• Synonyms: 1-((1-ethyl-1H-pyrazol-4-yl)methyl)-1H-pyrazol-4-amine

Database IDs

• PubChem SID: 162216643
• PubChem CID: 7022253

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08120944
• LogD (pH = 7.4): 0.081319645
• Log P: 0.081321046
• Molar Refractivity: 77.9264 cm^3
• Polarizability: 20.047594 Å^3
• Polar Surface Area: 61.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true