1-(propan-2-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 24638
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: n1(ncc(c1)C=O)C(C)C
• Canonical SMILES: O=Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C7H10N2O/c1-6(2)9-4-7(5-10)3-8-9/h3-6H,1-2H3
• InChIKey: JTOWCZGTZBCRNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-isopropylpyrazole-4-carbaldehyde
• Synonyms: 1-(propan-2-yl)-1H-pyrazole-4-carbaldehyde; 1-Isopropyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 313735-67-0
• MDL Number: MFCD06260724
• PubChem SID: 160987945
• PubChem CID: 5230536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8869717
• LogD (pH = 7.4): 0.88699096
• Log P: 0.8869912
• Molar Refractivity: 50.7128 cm^3
• Polarizability: 14.488636 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.835

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%