5-(difluoromethyl)-1-methyl-1H-pyrazol-4-amine hydrochloride

• ChemBase ID: 243910
• Molecular Formular: C5H8ClF2N3
• Molecular Mass: 183.5869264
• Monoisotopic Mass: 183.03748139
• SMILES: c1(n(ncc1N)C)C(F)F.Cl
• Canonical SMILES: FC(c1c(N)cnn1C)F.Cl
• InChI: InChI=1S/C5H7F2N3.ClH/c1-10-4(5(6)7)3(8)2-9-10;/h2,5H,8H2,1H3;1H
• InChIKey: VLCPKSNKJHFQCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628405
• PubChem SID: 164299820
• PubChem CID: 71757376

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.11875002
• LogD (pH = 7.4): -0.11873121
• Log P: -0.11873097
• Molar Refractivity: 44.6233 cm^3
• Polarizability: 11.548257 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.383

Product Information

• Purity: 95%