4-methyl-3-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 18769
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1(c(n[nH]c1N)c1ccccc1)C
• Canonical SMILES: Cc1c(N)[nH]nc1c1ccccc1
• InChI: InChI=1S/C10H11N3/c1-7-9(12-13-10(7)11)8-5-3-2-4-6-8/h2-6H,1H3,(H3,11,12,13)
• InChIKey: PJNHMZXAVFWBIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-methyl-5-phenyl-2H-pyrazol-3-amine
• Synonyms: 4-methyl-3-phenyl-1H-pyrazol-5-amine hydrochloride; 4-Methyl-5-phenyl-2H-pyrazol-3-ylamine; 4-methyl-3-phenyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 890014-38-7
• MDL Number: MFCD09250174; MFCD05864593; MFCD09750235
• PubChem SID: 160982076
• PubChem CID: 318446

CALCULATED PROPERTIES

• Acid pKa: 15.543206
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0774558
• LogD (pH = 7.4): 2.0842052
• Log P: 2.084292
• Molar Refractivity: 53.5045 cm^3
• Polarizability: 21.02805 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.45
• Hydrophobicity(logP): 1.881

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 94%; 95%; 95+%
• Salt Data: HCl