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

• ChemBase ID: 17838
• Molecular Formular: C4H8ClN3
• Molecular Mass: 133.57942
• Monoisotopic Mass: 133.04067495
• SMILES: c1(c(n[nH]c1)C)N.Cl
• Canonical SMILES: Nc1c[nH]nc1C.Cl
• InChI: InChI=1S/C4H7N3.ClH/c1-3-4(5)2-6-7-3;/h2H,5H2,1H3,(H,6,7);1H
• InChIKey: UPCGPFOFJCKUEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 113140-10-6
• MDL Number: MFCD16613948
• PubChem SID: 160981145
• PubChem CID: 53409759

CALCULATED PROPERTIES

• Acid pKa: 18.557104
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.42076203
• LogD (pH = 7.4): -0.42013398
• Log P: -0.420126
• Molar Refractivity: 29.0373 cm^3
• Polarizability: 10.04361 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false