1-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine hydrochloride

• ChemBase ID: 30990
• Molecular Formular: C12H15ClFN3
• Molecular Mass: 255.7190032
• Monoisotopic Mass: 255.0938534
• SMILES: n1(nc(c(c1C)N)C)Cc1ccc(F)cc1.Cl
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(c(c1C)N)C.Cl
• InChI: InChI=1S/C12H14FN3.ClH/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(13)6-4-10;/h3-6H,7,14H2,1-2H3;1H
• InChIKey: IZUIYBONGYNCKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine hydrochloride
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-amine hydrochloride
• Synonyms: 1-(4-Fluoro-benzyl)-3,5-dimethyl-1H-pyrazol-4-ylamine hydrochloride; 1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-amine hydrochloride

Database IDs

• MDL Number: MFCD11506537
• PubChem SID: 160994297
• PubChem CID: 46736474

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7693698
• LogD (pH = 7.4): 1.7702749
• Log P: 1.7702864
• Molar Refractivity: 74.232 cm^3
• Polarizability: 22.811806 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl