1-[(3-methylphenyl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 265012
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(c(ccn1)N)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1nccc1N
• InChI: InChI=1S/C11H13N3/c1-9-3-2-4-10(7-9)8-14-11(12)5-6-13-14/h2-7H,8,12H2,1H3
• InChIKey: ZUTBNCYKRWAETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)methyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[(3-methylphenyl)methyl]pyrazol-3-amine
• Synonyms: 2-[(3-methylphenyl)methyl]-2,3-dihydro-1H-pyrazol-3-imine

Database IDs

• MDL Number: MFCD08457367
• PubChem SID: 164320922
• PubChem CID: 16781803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.895969
• LogD (pH = 7.4): 1.8993225
• Log P: 1.8993654
• Molar Refractivity: 68.5689 cm^3
• Polarizability: 21.392572 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.078

Product Information

• Purity: 95%