(4-chloro-1-ethyl-1H-pyrazol-5-yl)methanamine hydrochloride

• ChemBase ID: 55203
• Molecular Formular: C6H11Cl2N3
• Molecular Mass: 196.07764
• Monoisotopic Mass: 195.03300273
• SMILES: n1(c(c(cn1)Cl)CN)CC.Cl
• Canonical SMILES: NCc1c(Cl)cnn1CC.Cl
• InChI: InChI=1S/C6H10ClN3.ClH/c1-2-10-6(3-8)5(7)4-9-10;/h4H,2-3,8H2,1H3;1H
• InChIKey: HCQHMIWHUOEHTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-1-ethyl-1H-pyrazol-5-yl)methanamine hydrochloride
• IUPAC Traditional name: (4-chloro-2-ethylpyrazol-3-yl)methanamine hydrochloride
• Synonyms: [(4-Chloro-1-ethyl-1H-pyrazol-5-yl)methyl]amine hydrochloride

Database IDs

• MDL Number: MFCD13857385
• PubChem SID: 162059966
• PubChem CID: 56773500

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3149693
• LogD (pH = 7.4): -0.73298043
• Log P: 0.40772808
• Molar Refractivity: 52.8657 cm^3
• Polarizability: 16.026245 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false