3-(2,2-dimethylpropyl)-1-methyl-1H-pyrazol-5-amine

• ChemBase ID: 272357
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: c1(n(nc(c1)CC(C)(C)C)C)N
• Canonical SMILES: Cn1nc(cc1N)CC(C)(C)C
• InChI: InChI=1S/C9H17N3/c1-9(2,3)6-7-5-8(10)12(4)11-7/h5H,6,10H2,1-4H3
• InChIKey: LRWQRUOHKCMNJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethylpropyl)-1-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(2,2-dimethylpropyl)-2-methylpyrazol-3-amine
• Synonyms: 1-methyl-3-neopentyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD11209680
• PubChem SID: 164328267
• PubChem CID: 23552380

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5047771
• LogD (pH = 7.4): 1.5247512
• Log P: 1.5250118
• Molar Refractivity: 61.7582 cm^3
• Polarizability: 19.15655 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.936

Product Information

• Purity: 95%