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

• ChemBase ID: 283456
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: c1(c(nn(c1)CCC)C)C=O
• Canonical SMILES: CCCn1cc(c(n1)C)C=O
• InChI: InChI=1S/C8H12N2O/c1-3-4-10-5-8(6-11)7(2)9-10/h5-6H,3-4H2,1-2H3
• InChIKey: NKYSSXDPPXGAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-propyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-methyl-1-propylpyrazole-4-carbaldehyde
• Synonyms: 3-methyl-1-propyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 933778-28-0
• MDL Number: MFCD02766893
• PubChem SID: 180668987
• PubChem CID: 19620841

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1241015
• LogD (pH = 7.4): 1.1243061
• Log P: 1.1243087
• Molar Refractivity: 55.4095 cm^3
• Polarizability: 16.246809 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.324

Product Information

• Purity: 95%