3-(2-methylcyclopropyl)-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 242102
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: n1n(c(cc1C1CC1C)N)c1ccccc1
• Canonical SMILES: CC1CC1c1nn(c(c1)N)c1ccccc1
• InChI: InChI=1S/C13H15N3/c1-9-7-11(9)12-8-13(14)16(15-12)10-5-3-2-4-6-10/h2-6,8-9,11H,7,14H2,1H3
• InChIKey: ZWVAZCFZYJSBEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11209748
• PubChem SID: 164298012
• PubChem CID: 43158961

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5114543
• LogD (pH = 7.4): 2.5175369
• Log P: 2.5176148
• Molar Refractivity: 64.9127 cm^3
• Polarizability: 25.11839 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 2.644

Product Information

• Purity: 95%