3-methoxy-1,5-dimethyl-1H-pyrazol-4-amine hydrochloride

• ChemBase ID: 55417
• Molecular Formular: C6H12ClN3O
• Molecular Mass: 177.63198
• Monoisotopic Mass: 177.0668897
• SMILES: c1(c(c(nn1C)OC)N)C.Cl
• Canonical SMILES: COc1nn(c(c1N)C)C.Cl
• InChI: InChI=1S/C6H11N3O.ClH/c1-4-5(7)6(10-3)8-9(4)2;/h7H2,1-3H3;1H
• InChIKey: LSVHEHXZCZMADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1,5-dimethyl-1H-pyrazol-4-amine hydrochloride
• IUPAC Traditional name: 3-methoxy-1,5-dimethylpyrazol-4-amine hydrochloride
• Synonyms: 3-Methoxy-1,5-dimethyl-1H-pyrazol-4-amine hydrochloride

Database IDs

• CAS Number: 1211264-90-2
• MDL Number: MFCD16039353
• PubChem SID: 162060180
• PubChem CID: 50998523

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20851585
• LogD (pH = 7.4): 0.20852736
• Log P: 0.2085275
• Molar Refractivity: 51.5882 cm^3
• Polarizability: 14.343323 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false