N-methyl-5-(2-methylphenyl)-1H-pyrazol-3-amine

• ChemBase ID: 279232
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(cc(n[nH]1)NC)c1c(C)cccc1
• Canonical SMILES: CNc1n[nH]c(c1)c1ccccc1C
• InChI: InChI=1S/C11H13N3/c1-8-5-3-4-6-9(8)10-7-11(12-2)14-13-10/h3-7H,1-2H3,(H2,12,13,14)
• InChIKey: FHNLUZQQVKTZAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-(2-methylphenyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: N-methyl-5-(2-methylphenyl)-1H-pyrazol-3-amine
• Synonyms: N-methyl-5-(2-methylphenyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD17282982
• PubChem SID: 164335142
• PubChem CID: 54595204

CALCULATED PROPERTIES

• Acid pKa: 15.144207
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4184415
• LogD (pH = 7.4): 2.4252262
• Log P: 2.4253132
• Molar Refractivity: 60.3076 cm^3
• Polarizability: 22.861574 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.955

Product Information

• Purity: 95%