1-[(3-methylphenyl)methyl]-1H-pyrazol-3-amine

• ChemBase ID: 34359
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1cc(cc(c1)C)Cn1nc(cc1)N
• Canonical SMILES: Cc1cccc(c1)Cn1ccc(n1)N
• InChI: InChI=1S/C11H13N3/c1-9-3-2-4-10(7-9)8-14-6-5-11(12)13-14/h2-7H,8H2,1H3,(H2,12,13)
• InChIKey: SIBWFPZUZFRWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)methyl]-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-[(3-methylphenyl)methyl]pyrazol-3-amine
• Synonyms: 1-(3-Methylbenzyl)-1H-pyrazol-3-amine

Database IDs

• CAS Number: 955962-44-4
• MDL Number: MFCD02254005
• PubChem SID: 160997666
• PubChem CID: 1511721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3986738
• LogD (pH = 7.4): 2.4044578
• Log P: 2.404532
• Molar Refractivity: 69.6291 cm^3
• Polarizability: 21.386845 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false