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

• ChemBase ID: 25014
• Molecular Formular: C9H13N5
• Molecular Mass: 191.23302
• Monoisotopic Mass: 191.11709544
• SMILES: c1(c2cc(n[nH]2)N)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)c1[nH]nc(c1)N
• InChI: InChI=1S/C9H13N5/c1-3-14-6(2)7(5-11-14)8-4-9(10)13-12-8/h4-5H,3H2,1-2H3,(H3,10,12,13)
• InChIKey: DLTSMRXZVGQMCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-(1-ethyl-5-methylpyrazol-4-yl)-1H-pyrazol-3-amine
• Synonyms: 1'-Ethyl-5'-methyl-1'H,2H-3,4'-bipyrazol-5-amine

Database IDs

• MDL Number: MFCD08752947
• PubChem SID: 160988321
• PubChem CID: 17390038

CALCULATED PROPERTIES

• Acid pKa: 14.850598
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.58968204
• LogD (pH = 7.4): 0.59435725
• Log P: 0.5944172
• Molar Refractivity: 68.5747 cm^3
• Polarizability: 21.382662 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false