3-(1H-pyrrol-2-yl)-1H-pyrazole

• ChemBase ID: 123533
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: c1(n[nH]cc1)c1[nH]ccc1
• Canonical SMILES: [nH]1ccc(n1)c1[nH]ccc1
• InChI: InChI=1S/C7H7N3/c1-2-6(8-4-1)7-3-5-9-10-7/h1-5,8H,(H,9,10)
• InChIKey: FYVOJZAKVSEZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-(1H-pyrrol-2-yl)-1H-pyrazole
• Synonyms: 3-(1H-pyrrol-2-yl)-1H-pyrazole

Database IDs

• PubChem SID: 162217886
• PubChem CID: 45491433

CALCULATED PROPERTIES

• Acid pKa: 14.65768
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3102833
• LogD (pH = 7.4): 1.3103894
• Log P: 1.3103907
• Molar Refractivity: 39.1459 cm^3
• Polarizability: 15.811754 Å^3
• Polar Surface Area: 44.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true