1-(4-methylphenyl)-3-(propan-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 277901
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1n(c(cc1C(C)C)N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(cc1N)C(C)C
• InChI: InChI=1S/C13H17N3/c1-9(2)12-8-13(14)16(15-12)11-6-4-10(3)5-7-11/h4-9H,14H2,1-3H3
• InChIKey: POVNIOLRQWADGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-3-(propan-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-isopropyl-2-(4-methylphenyl)pyrazol-3-amine
• Synonyms: 1-(4-methylphenyl)-3-(propan-2-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD12168886
• PubChem SID: 164333811
• PubChem CID: 43381441

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2004194
• LogD (pH = 7.4): 3.2076502
• Log P: 3.2077432
• Molar Refractivity: 67.2075 cm^3
• Polarizability: 25.775751 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 3.108

Product Information

• Purity: 95%