1-(propan-2-yl)-1H-pyrazol-4-amine

• ChemBase ID: 294449
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: CC(n1ncc(N)c1)C
• Canonical SMILES: CC(n1ncc(c1)N)C
• InChI: InChI=1S/C6H11N3/c1-5(2)9-4-6(7)3-8-9/h3-5H,7H2,1-2H3
• InChIKey: OEXNVHXUPNHOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-isopropylpyrazol-4-amine
• Synonyms: 1-Isopropyl-1H-pyrazol-4-amine; 4-AMino-1-isopropyl-1H-pyrazole

Database IDs

• CAS Number: 97421-16-4
• MDL Number: MFCD08700622
• PubChem SID: 180679980
• PubChem CID: 13469826

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34552607
• LogD (pH = 7.4): 0.34556243
• Log P: 0.3455629
• Molar Refractivity: 48.8292 cm^3
• Polarizability: 13.7159815 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%