[4-(1H-pyrazol-5-yl)phenyl]methanamine

• ChemBase ID: 258054
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1([nH]ncc1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C10H11N3/c11-7-8-1-3-9(4-2-8)10-5-6-12-13-10/h1-6H,7,11H2,(H,12,13)
• InChIKey: PVJHXROUKGNRNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-pyrazol-5-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(2H-pyrazol-3-yl)phenyl]methanamine
• Synonyms: 1-[4-(1H-pyrazol-5-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD06213577
• PubChem SID: 164313964
• PubChem CID: 29062609

CALCULATED PROPERTIES

• Acid pKa: 13.553983
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0143652
• LogD (pH = 7.4): -1.0497754
• Log P: 0.9704247
• Molar Refractivity: 53.2325 cm^3
• Polarizability: 21.512611 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.291

Product Information

• Purity: 95%