1-[(2,3,4-trimethoxyphenyl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 249840
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: n1(c(ccn1)N)Cc1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)Cn1nccc1N
• InChI: InChI=1S/C13H17N3O3/c1-17-10-5-4-9(12(18-2)13(10)19-3)8-16-11(14)6-7-15-16/h4-7H,8,14H2,1-3H3
• InChIKey: VPXMFSXEMSCXQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07323648
• PubChem SID: 164305750
• PubChem CID: 4962730

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.90954024
• LogD (pH = 7.4): 0.9128874
• Log P: 0.91293025
• Molar Refractivity: 82.9173 cm^3
• Polarizability: 27.205399 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 0.54

Product Information

• Purity: 95%