5-(propan-2-yl)-1H-pyrazole

• ChemBase ID: 59260
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: n1[nH]c(cc1)C(C)C
• Canonical SMILES: CC(c1ccn[nH]1)C
• InChI: InChI=1S/C6H10N2/c1-5(2)6-3-4-7-8-6/h3-5H,1-2H3,(H,7,8)
• InChIKey: ZICRALLMHKILDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-1H-pyrazole; 3-(propan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-isopropyl-2H-pyrazole; 3-isopropyl-1H-pyrazole
• Synonyms: 5-Isopropyl-1H-pyrazole; 3-(propan-2-yl)-1H-pyrazole

Database IDs

• CAS Number: 49633-25-2
• MDL Number: MFCD08701139; MFCD16556133
• PubChem SID: 162064023
• PubChem CID: 12251381

CALCULATED PROPERTIES

• Acid pKa: 15.188526
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3640399
• LogD (pH = 7.4): 1.3644807
• Log P: 1.3644863
• Molar Refractivity: 33.8907 cm^3
• Polarizability: 12.578502 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.438

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%