3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropan-1-amine

• ChemBase ID: 31125
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1(nc(cc1C)C)CC(CN)C
• Canonical SMILES: NCC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C9H17N3/c1-7(5-10)6-12-9(3)4-8(2)11-12/h4,7H,5-6,10H2,1-3H3
• InChIKey: GWBNJWRTQWHBAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropan-1-amine
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-amine
• Synonyms: 3-(3,5-Dimethyl-pyrazol-1-yl)-2-methyl-propylamine; 3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropan-1-amine

Database IDs

• MDL Number: MFCD06805023
• PubChem SID: 160994432
• PubChem CID: 19616567

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5549145
• LogD (pH = 7.4): -2.203457
• Log P: 0.47433686
• Molar Refractivity: 61.9342 cm^3
• Polarizability: 19.472387 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.849

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%