1-benzyl-5-methyl-4,5-dihydro-1H-pyrazol-3-amine

• ChemBase ID: 247186
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: N1(N=C(CC1C)N)Cc1ccccc1
• Canonical SMILES: CC1CC(=NN1Cc1ccccc1)N
• InChI: InChI=1S/C11H15N3/c1-9-7-11(12)13-14(9)8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,12,13)
• InChIKey: ZBWPNHVAEQZZBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-methyl-4,5-dihydro-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-benzyl-5-methyl-4,5-dihydropyrazol-3-amine
• Synonyms: 1-benzyl-5-methyl-4,5-dihydro-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD20722226
• PubChem SID: 164303096
• PubChem CID: 15916620

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3927549
• LogD (pH = 7.4): -0.55780274
• Log P: 0.9882242
• Molar Refractivity: 56.9102 cm^3
• Polarizability: 22.10359 Å^3
• Polar Surface Area: 41.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.691

Product Information

• Purity: 95%