1-[(2,4,6-trimethoxyphenyl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 248646
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: n1(c(ccn1)N)Cc1c(cc(cc1OC)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1Cn1nccc1N)OC
• InChI: InChI=1S/C13H17N3O3/c1-17-9-6-11(18-2)10(12(7-9)19-3)8-16-13(14)4-5-15-16/h4-7H,8,14H2,1-3H3
• InChIKey: UEFGZLNOJKWKKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4,6-trimethoxyphenyl)methyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[(2,4,6-trimethoxyphenyl)methyl]pyrazol-3-amine
• Synonyms: 1-[(2,4,6-trimethoxyphenyl)methyl]-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD12569744
• PubChem SID: 164304556
• PubChem CID: 43167148

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.9128875
• Log P: 0.91293025
• Molar Refractivity: 82.9173 cm^3
• Polarizability: 27.203474 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.90954703

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.43

Product Information

• Purity: 95%