4-{[(5-methyl-1H-pyrazol-4-yl)methyl]amino}phenol

• ChemBase ID: 278106
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1(c([nH]nc1)C)CNc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)NCc1cn[nH]c1C
• InChI: InChI=1S/C11H13N3O/c1-8-9(7-13-14-8)6-12-10-2-4-11(15)5-3-10/h2-5,7,12,15H,6H2,1H3,(H,13,14)
• InChIKey: QSTMBNRKWLIAGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(5-methyl-1H-pyrazol-4-yl)methyl]amino}phenol
• IUPAC Traditional name: 4-{[(3-methyl-2H-pyrazol-4-yl)methyl]amino}phenol
• Synonyms: 4-{[(5-methyl-1H-pyrazol-4-yl)methyl]amino}phenol

Database IDs

• MDL Number: MFCD12044336
• PubChem SID: 164334016
• PubChem CID: 43742878

CALCULATED PROPERTIES

• Acid pKa: 10.338214
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1973859
• LogD (pH = 7.4): 1.3673594
• Log P: 1.3706771
• Molar Refractivity: 61.6824 cm^3
• Polarizability: 22.07345 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.74

Product Information

• Purity: 95%