4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-methoxyaniline hydrochloride

• ChemBase ID: 18944
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: n1(nc(cc1C)C)c1c(cc(cc1)N)OC.Cl
• Canonical SMILES: COc1cc(N)ccc1n1nc(cc1C)C.Cl
• InChI: InChI=1S/C12H15N3O.ClH/c1-8-6-9(2)15(14-8)11-5-4-10(13)7-12(11)16-3;/h4-7H,13H2,1-3H3;1H
• InChIKey: ITHSADODVJCPKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-methoxyaniline hydrochloride
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-3-methoxyaniline hydrochloride
• Synonyms: 4-(3,5-Dimethyl-pyrazol-1-yl)-3-methoxy-phenylamine hydrochloride

Database IDs

• MDL Number: MFCD08448119
• PubChem SID: 160982251
• PubChem CID: 45075194

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.333074
• LogD (pH = 7.4): 1.4024382
• Log P: 1.4033986
• Molar Refractivity: 65.3245 cm^3
• Polarizability: 24.58761 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false