3-[4-(propan-2-yloxy)phenyl]-1H-pyrazol-5-amine

• ChemBase ID: 124586
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c1c(n[nH]c1N)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)c1n[nH]c(c1)N)C
• InChI: InChI=1S/C12H15N3O/c1-8(2)16-10-5-3-9(4-6-10)11-7-12(13)15-14-11/h3-8H,1-2H3,(H3,13,14,15)
• InChIKey: XQNZHRDBYCROLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yloxy)phenyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-isopropoxyphenyl)-2H-pyrazol-3-amine
• Synonyms: 3-(4-isopropoxyphenyl)-1H-pyrazol-5-amine

Database IDs

• PubChem SID: 162218939
• PubChem CID: 18789330

CALCULATED PROPERTIES

• Acid pKa: 14.346141
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.181042
• LogD (pH = 7.4): 2.186512
• Log P: 2.1865823
• Molar Refractivity: 64.0939 cm^3
• Polarizability: 25.432796 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true