3-methyl-1-(prop-2-en-1-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 16489
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: n1(cc(c(n1)C)C=O)CC=C
• Canonical SMILES: C=CCn1cc(c(n1)C)C=O
• InChI: InChI=1S/C8H10N2O/c1-3-4-10-5-8(6-11)7(2)9-10/h3,5-6H,1,4H2,2H3
• InChIKey: USQJNIWLBVSSQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(prop-2-en-1-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-methyl-1-(prop-2-en-1-yl)pyrazole-4-carbaldehyde
• Synonyms: 1-Allyl-3-methyl-1H-pyrazole-4-carbaldehyde; 1-Allyl-3-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 899709-47-8
• MDL Number: MFCD02855994
• PubChem SID: 160979796
• PubChem CID: 1124406

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9760394
• LogD (pH = 7.4): 0.97622585
• Log P: 0.97622824
• Molar Refractivity: 55.2996 cm^3
• Polarizability: 16.081064 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H10N2O

DETAILS

Sigma Aldrich - CBR00520

Other Notes
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Legal Information
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