1-(2-methylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 274355
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(c(ccn1)N)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1nccc1N
• InChI: InChI=1S/C10H11N3/c1-8-4-2-3-5-9(8)13-10(11)6-7-12-13/h2-7H,11H2,1H3
• InChIKey: WHJNKXYOKRTVKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11641445
• PubChem SID: 164330265
• PubChem CID: 43316772

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8312612
• LogD (pH = 7.4): 1.8328307
• Log P: 1.8328508
• Molar Refractivity: 53.4146 cm^3
• Polarizability: 20.321825 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.055

Product Information

• Purity: 95%