3-cyclopropyl-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 250029
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: n1n(c(cc1C1CC1)N)c1ccccc1
• Canonical SMILES: Nc1cc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C12H13N3/c13-12-8-11(9-6-7-9)14-15(12)10-4-2-1-3-5-10/h1-5,8-9H,6-7,13H2
• InChIKey: MLOGPNMYHQADBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-cyclopropyl-2-phenylpyrazol-3-amine
• Synonyms: 3-cyclopropyl-1-phenyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 175137-45-8
• MDL Number: MFCD00067934
• PubChem SID: 164305939
• PubChem CID: 2758010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2240715
• LogD (pH = 7.4): 2.230513
• Log P: 2.2305958
• Molar Refractivity: 60.3641 cm^3
• Polarizability: 23.272465 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.125

Product Information

• Purity: 95%; 98%