1-[(4-ethylphenyl)methyl]-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 250337
• Molecular Formular: C12H16ClN3
• Molecular Mass: 237.72854
• Monoisotopic Mass: 237.10327521
• SMILES: n1(c(ccn1)N)Cc1ccc(cc1)CC.Cl
• Canonical SMILES: CCc1ccc(cc1)Cn1nccc1N.Cl
• InChI: InChI=1S/C12H15N3.ClH/c1-2-10-3-5-11(6-4-10)9-15-12(13)7-8-14-15;/h3-8H,2,9,13H2,1H3;1H
• InChIKey: AGRRROJPGGLMNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-ethylphenyl)methyl]-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 2-[(4-ethylphenyl)methyl]pyrazol-3-amine hydrochloride
• Synonyms: 1-(4-ethylbenzyl)-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD07345575
• PubChem SID: 164306247
• PubChem CID: 16255505

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3405375
• LogD (pH = 7.4): 2.3438911
• Log P: 2.343934
• Molar Refractivity: 73.1699 cm^3
• Polarizability: 23.236124 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.268

Product Information

• Purity: 95%
• Salt Data: HCl