3-(2,5-dimethyl-1H-pyrrol-1-yl)-1-methyl-1H-pyrazole

• ChemBase ID: 241447
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: c1(n2c(ccc2C)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)n1c(C)ccc1C
• InChI: InChI=1S/C10H13N3/c1-8-4-5-9(2)13(8)10-6-7-12(3)11-10/h4-7H,1-3H3
• InChIKey: RXHSFTMENSSYLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethyl-1H-pyrrol-1-yl)-1-methyl-1H-pyrazole
• IUPAC Traditional name: 3-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole
• Synonyms: 3-(2,5-dimethyl-1H-pyrrol-1-yl)-1-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD12156963
• PubChem SID: 164297357
• PubChem CID: 13248995

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5616914
• LogD (pH = 7.4): 1.5632797
• Log P: 1.5633
• Molar Refractivity: 75.3267 cm^3
• Polarizability: 19.724426 Å^3
• Polar Surface Area: 22.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.594

Product Information

• Purity: 95%