1-(naphthalen-1-ylmethyl)-1H-pyrazol-5-amine

• ChemBase ID: 258367
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: n1(c(ccn1)N)Cc1c2c(ccc1)cccc2
• Canonical SMILES: Nc1ccnn1Cc1cccc2c1cccc2
• InChI: InChI=1S/C14H13N3/c15-14-8-9-16-17(14)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10,15H2
• InChIKey: XDFCSRDDAZVANV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09740022
• PubChem SID: 164314277
• PubChem CID: 12597365

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3720262
• LogD (pH = 7.4): 2.375378
• Log P: 2.3754208
• Molar Refractivity: 79.9779 cm^3
• Polarizability: 27.19783 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 140°C
• Hydrophobicity(logP): 2.414

Product Information

• Purity: 95%