1-(1H-pyrazol-4-yl)-1H-pyrazol-4-amine

• ChemBase ID: 28516
• Molecular Formular: C6H7N5
• Molecular Mass: 149.15328
• Monoisotopic Mass: 149.07014525
• SMILES: n1(c2c[nH]nc2)ncc(c1)N
• Canonical SMILES: Nc1cnn(c1)c1c[nH]nc1
• InChI: InChI=1S/C6H7N5/c7-5-1-10-11(4-5)6-2-8-9-3-6/h1-4H,7H2,(H,8,9)
• InChIKey: HNXSDOBNTDWQSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrazol-4-yl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-(1H-pyrazol-4-yl)pyrazol-4-amine
• Synonyms: 1'H-1,4'-Bipyrazol-4-amine

Database IDs

• MDL Number: MFCD09972026
• PubChem SID: 160991823
• PubChem CID: 28307703

CALCULATED PROPERTIES

• Acid pKa: 16.30632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4657154
• LogD (pH = 7.4): -0.46567813
• Log P: -0.46567765
• Molar Refractivity: 42.8075 cm^3
• Polarizability: 15.3615265 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