2,5-dimethyl-1-[1-(propan-2-yl)-1H-pyrazol-5-yl]-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 244638
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: c1(n2c(cc(c2C)C=O)C)n(ncc1)C(C)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccnn1C(C)C)C
• InChI: InChI=1S/C13H17N3O/c1-9(2)16-13(5-6-14-16)15-10(3)7-12(8-17)11(15)4/h5-9H,1-4H3
• InChIKey: UJAMKJGMBBLMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-[1-(propan-2-yl)-1H-pyrazol-5-yl]-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(2-isopropylpyrazol-3-yl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(1-isopropyl-1H-pyrazol-5-yl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD06382016
• PubChem SID: 164300548
• PubChem CID: 2471307

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2369411
• LogD (pH = 7.4): 1.2384803
• Log P: 1.2385
• Molar Refractivity: 90.0179 cm^3
• Polarizability: 25.301395 Å^3
• Polar Surface Area: 39.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 2.792

Product Information

• Purity: 95%