5-ethyl-1-(2-methylpropyl)-1H-pyrazol-4-amine

• ChemBase ID: 243510
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1(ncc(c1CC)N)CC(C)C
• Canonical SMILES: CCc1c(N)cnn1CC(C)C
• InChI: InChI=1S/C9H17N3/c1-4-9-8(10)5-11-12(9)6-7(2)3/h5,7H,4,6,10H2,1-3H3
• InChIKey: PBIDDEYLGIWUFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1-(2-methylpropyl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 5-ethyl-1-(2-methylpropyl)pyrazol-4-amine
• Synonyms: 5-ethyl-1-(2-methylpropyl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD21773871
• PubChem SID: 164299420
• PubChem CID: 66441428

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5384846
• LogD (pH = 7.4): 1.5385658
• Log P: 1.5385668
• Molar Refractivity: 63.0797 cm^3
• Polarizability: 19.159676 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.677

Product Information

• Purity: 95%