4-methyl-1H-pyrazol-3-amine

• ChemBase ID: 275658
• Molecular Formular: C4H7N3
• Molecular Mass: 97.11848
• Monoisotopic Mass: 97.06399724
• SMILES: c1(c(n[nH]c1)N)C
• Canonical SMILES: Cc1c[nH]nc1N
• InChI: InChI=1S/C4H7N3/c1-3-2-6-7-4(3)5/h2H,1H3,(H3,5,6,7)
• InChIKey: KIHDRFDQWVMKES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1H-pyrazol-3-amine
• IUPAC Traditional name: 4-methyl-1H-pyrazol-3-amine
• Synonyms: 4-methyl-1H-pyrazol-3-amine

Database IDs

• CAS Number: 64781-79-9
• MDL Number: MFCD08272068
• PubChem SID: 164331568
• PubChem CID: 12383043

CALCULATED PROPERTIES

• Acid pKa: 17.602755
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.546142
• LogD (pH = 7.4): 0.55625236
• Log P: 0.5563828
• Molar Refractivity: 29.8005 cm^3
• Polarizability: 10.038629 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.796

Product Information

• Purity: 95%; 98%