1,3-dimethyl-4-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 18768
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(c(n(nc1C)C)N)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1c1ccccc1)N)C
• InChI: InChI=1S/C11H13N3/c1-8-10(11(12)14(2)13-8)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
• InChIKey: PBVCIAKCHUXQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-4-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2,5-dimethyl-4-phenylpyrazol-3-amine
• Synonyms: 1,3-Dimethyl-4-phenyl-1H-pyrazol-5-amine; 2,5-Dimethyl-4-phenyl-2H-pyrazol-3-ylamine

Database IDs

• CAS Number: 3654-22-6
• MDL Number: MFCD03063405
• PubChem SID: 160982075
• PubChem CID: 1502824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.42556
• LogD (pH = 7.4): 1.4398808
• Log P: 1.4400665
• Molar Refractivity: 68.6428 cm^3
• Polarizability: 22.787327 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.831
• Hydrophobicity(logP): 1.329

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%