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

• ChemBase ID: 16590
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: n1(c(c(cn1)C=O)C)CCC
• Canonical SMILES: Cc1c(C=O)cnn1CCC
• InChI: InChI=1S/C8H12N2O/c1-3-4-10-7(2)8(6-11)5-9-10/h5-6H,3-4H2,1-2H3
• InChIKey: AUAXPAUSORRXAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-propyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-methyl-1-propylpyrazole-4-carbaldehyde
• Synonyms: 5-Methyl-1-propyl-1H-pyrazole-4-carbaldehyde; 4-Formyl-5-methyl-1-propyl-1H-pyrazole; 5-Methyl-1-propyl-1H-pyrazole-4-carboxaldehyde

Database IDs

• CAS Number: 890652-02-5
• MDL Number: MFCD02855988
• PubChem SID: 160979897
• PubChem CID: 1149978

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1924311
• LogD (pH = 7.4): 1.192499
• Log P: 1.1924999
• Molar Refractivity: 55.9677 cm^3
• Polarizability: 16.248337 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%