4-(1H-pyrrol-1-yl)-1H-pyrazole

• ChemBase ID: 283124
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: c1(n2cccc2)c[nH]nc1
• Canonical SMILES: n1[nH]cc(c1)n1cccc1
• InChI: InChI=1S/C7H7N3/c1-2-4-10(3-1)7-5-8-9-6-7/h1-6H,(H,8,9)
• InChIKey: DQDUQVNVJVNJDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrrol-1-yl)-1H-pyrazole
• IUPAC Traditional name: 4-(pyrrol-1-yl)-1H-pyrazole
• Synonyms: 4-(1H-pyrrol-1-yl)-1H-pyrazole

Database IDs

• MDL Number: MFCD12133906
• PubChem SID: 180668655
• PubChem CID: 43540341

CALCULATED PROPERTIES

• Acid pKa: 17.000113
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8891674
• LogD (pH = 7.4): 0.8891996
• Log P: 0.8892
• Molar Refractivity: 49.4978 cm^3
• Polarizability: 15.123741 Å^3
• Polar Surface Area: 33.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.811

Product Information

• Purity: 95%