3-(3-methyl-1-phenyl-1H-pyrazol-4-yl)propan-1-amine hydrochloride

• ChemBase ID: 256762
• Molecular Formular: C13H18ClN3
• Molecular Mass: 251.75512
• Monoisotopic Mass: 251.11892527
• SMILES: n1(nc(c(c1)CCCN)C)c1ccccc1.Cl
• Canonical SMILES: NCCCc1cn(nc1C)c1ccccc1.Cl
• InChI: InChI=1S/C13H17N3.ClH/c1-11-12(6-5-9-14)10-16(15-11)13-7-3-2-4-8-13;/h2-4,7-8,10H,5-6,9,14H2,1H3;1H
• InChIKey: LDZSFLVBYHAGNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1-phenyl-1H-pyrazol-4-yl)propan-1-amine hydrochloride
• IUPAC Traditional name: 3-(3-methyl-1-phenylpyrazol-4-yl)propan-1-amine hydrochloride
• Synonyms: 3-(3-methyl-1-phenyl-1H-pyrazol-4-yl)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD11099470
• PubChem SID: 164312672
• PubChem CID: 42957755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.97095895
• LogD (pH = 7.4): -0.44806466
• Log P: 2.0494328
• Molar Refractivity: 66.8406 cm^3
• Polarizability: 26.186317 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.855

Product Information

• Purity: 95%