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

• ChemBase ID: 58296
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: [nH]1c(cc(n1)C)C(C)C
• Canonical SMILES: Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C7H12N2/c1-5(2)7-4-6(3)8-9-7/h4-5H,1-3H3,(H,8,9)
• InChIKey: RFAYRFKDGUMREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 132558-01-1
• MDL Number: MFCD13188603
• PubChem SID: 162063059
• PubChem CID: 10844390

CALCULATED PROPERTIES

• Acid pKa: 15.20429
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4922847
• LogD (pH = 7.4): 1.4958113
• Log P: 1.4958565
• Molar Refractivity: 38.4822 cm^3
• Polarizability: 14.340632 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false