3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-amine

• ChemBase ID: 122236
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: n1(nc(c(c1C)N)C)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: Cc1nn(c(c1N)C)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C18H19N3O/c1-13-18(19)14(2)21(20-13)12-15-7-6-10-17(11-15)22-16-8-4-3-5-9-16/h3-11H,12,19H2,1-2H3
• InChIKey: NFEOSFXFCODZBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-amine
• IUPAC Traditional name: 3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-amine
• Synonyms: 3,5-dimethyl-1-(3-phenoxybenzyl)-1H-pyrazol-4-amine

Database IDs

• PubChem SID: 162216589
• PubChem CID: 626198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.126955
• LogD (pH = 7.4): 3.12786
• Log P: 3.1278718
• Molar Refractivity: 100.2564 cm^3
• Polarizability: 33.48757 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true