N-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1H-pyrazol-4-amine dihydrochloride

• ChemBase ID: 264656
• Molecular Formular: C14H21Cl2N3O2
• Molecular Mass: 334.24144
• Monoisotopic Mass: 333.10108229
• SMILES: c1(cn(nc1)C)NC(c1c(ccc(c1)OC)OC)C.Cl.Cl
• Canonical SMILES: COc1ccc(cc1C(Nc1cnn(c1)C)C)OC.Cl.Cl
• InChI: InChI=1S/C14H19N3O2.2ClH/c1-10(16-11-8-15-17(2)9-11)13-7-12(18-3)5-6-14(13)19-4;;/h5-10,16H,1-4H3;2*1H
• InChIKey: FHWKDPHWDSYIIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1H-pyrazol-4-amine dihydrochloride
• IUPAC Traditional name: N-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylpyrazol-4-amine dihydrochloride
• Synonyms: N-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1H-pyrazol-4-amine dihydrochloride

Database IDs

• MDL Number: MFCD14705617
• PubChem SID: 164320566
• PubChem CID: 47002255

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.6995509
• LogD (pH = 7.4): 1.6995891
• Log P: 1.6995896
• Molar Refractivity: 87.113 cm^3
• Polarizability: 28.34252 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.998

Product Information

• Purity: 95%