4-methyl-1-[(5-methylfuran-2-yl)methyl]-1H-pyrazol-5-amine

• ChemBase ID: 31046
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: n1(c(c(cn1)C)N)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)Cn1ncc(c1N)C
• InChI: InChI=1S/C10H13N3O/c1-7-5-12-13(10(7)11)6-9-4-3-8(2)14-9/h3-5H,6,11H2,1-2H3
• InChIKey: JDJLKJPUOXNOLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-[(5-methylfuran-2-yl)methyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-methyl-2-[(5-methylfuran-2-yl)methyl]pyrazol-3-amine
• Synonyms: 4-Methyl-2-(5-methyl-furan-2-ylmethyl)-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD06589859
• PubChem SID: 160994353
• PubChem CID: 1096904

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1552658
• LogD (pH = 7.4): 1.159124
• Log P: 1.1591734
• Molar Refractivity: 66.1095 cm^3
• Polarizability: 20.030037 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false