4-(5-amino-1H-pyrazol-3-yl)phenol

• ChemBase ID: 285495
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c1c(n[nH]c1N)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)N
• InChI: InChI=1S/C9H9N3O/c10-9-5-8(11-12-9)6-1-3-7(13)4-2-6/h1-5,13H,(H3,10,11,12)
• InChIKey: PMHVSMGLOCEQHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-1H-pyrazol-3-yl)phenol
• IUPAC Traditional name: 4-(5-amino-1H-pyrazol-3-yl)phenol
• Synonyms: 4-(5-amino-1H-pyrazol-3-yl)phenol

Database IDs

• MDL Number: MFCD07787064
• PubChem SID: 180671026
• PubChem CID: 22929544

CALCULATED PROPERTIES

• Acid pKa: 9.462519
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2616645
• LogD (pH = 7.4): 1.2635121
• Log P: 1.2673053
• Molar Refractivity: 50.4442 cm^3
• Polarizability: 19.82291 Å^3
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.349

Product Information

• Purity: 95%