5-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazol-4-amine hydrochloride

• ChemBase ID: 244139
• Molecular Formular: C8H14ClF2N3
• Molecular Mass: 225.6666664
• Monoisotopic Mass: 225.08443158
• SMILES: n1(c(c(cn1)N)C(F)F)CC(C)C.Cl
• Canonical SMILES: CC(Cn1ncc(c1C(F)F)N)C.Cl
• InChI: InChI=1S/C8H13F2N3.ClH/c1-5(2)4-13-7(8(9)10)6(11)3-12-13;/h3,5,8H,4,11H2,1-2H3;1H
• InChIKey: IKMOWIVRBGGVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazol-4-amine hydrochloride
• IUPAC Traditional name: 5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-amine hydrochloride
• Synonyms: 5-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazol-4-amine hydrochloride

Database IDs

• MDL Number: MFCD22628453
• PubChem SID: 164300049
• PubChem CID: 71757423

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1255546
• LogD (pH = 7.4): 1.125572
• Log P: 1.1255722
• Molar Refractivity: 58.3675 cm^3
• Polarizability: 16.939173 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.074

Product Information

• Purity: 95%