3-cyclopropyl-1-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 283461
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c1(c(nn(c1)C)C1CC1)C=O
• Canonical SMILES: O=Cc1cn(nc1C1CC1)C
• InChI: InChI=1S/C8H10N2O/c1-10-4-7(5-11)8(9-10)6-2-3-6/h4-6H,2-3H2,1H3
• InChIKey: SSWXTFMBDMMUOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-cyclopropyl-1-methylpyrazole-4-carbaldehyde
• Synonyms: 3-cyclopropyl-1-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 902837-67-6
• MDL Number: MFCD04970939
• PubChem SID: 180668992
• PubChem CID: 19614693

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0246528
• LogD (pH = 7.4): 1.0247731
• Log P: 1.0247746
• Molar Refractivity: 53.5361 cm^3
• Polarizability: 15.526021 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.71

Product Information

• Purity: 95%; 98%