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

• ChemBase ID: 55176
• Molecular Formular: C9H18ClN3
• Molecular Mass: 203.71232
• Monoisotopic Mass: 203.11892527
• SMILES: n1(nc(c(c1C)CN)C)CCC.Cl
• Canonical SMILES: CCCn1nc(c(c1C)CN)C.Cl
• InChI: InChI=1S/C9H17N3.ClH/c1-4-5-12-8(3)9(6-10)7(2)11-12;/h4-6,10H2,1-3H3;1H
• InChIKey: CUVOJOJHFLTLFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methanamine hydrochloride
• IUPAC Traditional name: (3,5-dimethyl-1-propylpyrazol-4-yl)methanamine hydrochloride
• Synonyms: [(3,5-Dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-amine hydrochloride

Database IDs

• CAS Number: 1006458-74-7
• MDL Number: MFCD13857384
• PubChem SID: 162059939
• PubChem CID: 54758992

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1900227
• LogD (pH = 7.4): -0.9418968
• Log P: 0.7371361
• Molar Refractivity: 62.4486 cm^3
• Polarizability: 19.46843 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false