1,3-bis(propan-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 247307
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1n(c(cc1C(C)C)N)C(C)C
• Canonical SMILES: CC(c1cc(n(n1)C(C)C)N)C
• InChI: InChI=1S/C9H17N3/c1-6(2)8-5-9(10)12(11-8)7(3)4/h5-7H,10H2,1-4H3
• InChIKey: FBIFHDGLVAFHRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(propan-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2,5-diisopropylpyrazol-3-amine
• Synonyms: 1,3-bis(propan-2-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD14609307
• PubChem SID: 164303217
• PubChem CID: 12763781

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7934157
• LogD (pH = 7.4): 1.8095367
• Log P: 1.8097461
• Molar Refractivity: 61.8754 cm^3
• Polarizability: 19.156013 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 1.507

Product Information

• Purity: 95%