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

• ChemBase ID: 247524
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1(n(ncc1N)C)c1ccccc1
• Canonical SMILES: Nc1cnn(c1c1ccccc1)C
• InChI: InChI=1S/C10H11N3/c1-13-10(9(11)7-12-13)8-5-3-2-4-6-8/h2-7H,11H2,1H3
• InChIKey: TXNKCGKRFBAECK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-phenyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-methyl-5-phenylpyrazol-4-amine
• Synonyms: 1-methyl-5-phenyl-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD10034160
• PubChem SID: 164303434
• PubChem CID: 3021888

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.139376
• LogD (pH = 7.4): 1.139406
• Log P: 1.1394064
• Molar Refractivity: 64.6755 cm^3
• Polarizability: 21.013254 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.57

Product Information

• Purity: 95%