4-(2,5-dimethyl-1H-pyrrol-1-yl)-1H-pyrazole

• ChemBase ID: 283950
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: n1(c2c[nH]nc2)c(ccc1C)C
• Canonical SMILES: Cc1ccc(n1c1c[nH]nc1)C
• InChI: InChI=1S/C9H11N3/c1-7-3-4-8(2)12(7)9-5-10-11-6-9/h3-6H,1-2H3,(H,10,11)
• InChIKey: NSEVPTNVNQTETK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethyl-1H-pyrrol-1-yl)-1H-pyrazole
• IUPAC Traditional name: 4-(2,5-dimethylpyrrol-1-yl)-1H-pyrazole
• Synonyms: 4-(2,5-dimethyl-1H-pyrrol-1-yl)-1H-pyrazole

Database IDs

• MDL Number: MFCD12133907
• PubChem SID: 180669481
• PubChem CID: 43540342

CALCULATED PROPERTIES

• Acid pKa: 16.987514
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.91816777
• LogD (pH = 7.4): 0.9181996
• Log P: 0.9182
• Molar Refractivity: 59.7972 cm^3
• Polarizability: 18.654078 Å^3
• Polar Surface Area: 33.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 2.809

Product Information

• Purity: 95%