5-(propan-2-yl)-1H-pyrazol-3-amine hydrochloride

• ChemBase ID: 297746
• Molecular Formular: C6H12ClN3
• Molecular Mass: 161.63258
• Monoisotopic Mass: 161.07197508
• SMILES: CC(C)c1cc(n[nH]1)N.Cl
• Canonical SMILES: CC(c1[nH]nc(c1)N)C.Cl
• InChI: InChI=1S/C6H11N3.ClH/c1-4(2)5-3-6(7)9-8-5;/h3-4H,1-2H3,(H3,7,8,9);1H
• InChIKey: JHGOPXUCCFVTPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-1H-pyrazol-3-amine hydrochloride
• IUPAC Traditional name: 5-isopropyl-1H-pyrazol-3-amine hydrochloride
• Synonyms: 5-Isopropyl-1H-pyrazol-3-amine hydrochloride; 3-Amino-5-isopropyl-1H-pyrazole hydrochloride; 3-氨基-5-异丙基-1H-吡唑盐酸盐

Database IDs

• MDL Number: MFCD11111023
• PubChem SID: 180683277
• PubChem CID: 53400808

CALCULATED PROPERTIES

• Acid pKa: 16.119955
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1076661
• LogD (pH = 7.4): 1.1297293
• Log P: 1.1300179
• Molar Refractivity: 38.9046 cm^3
• Polarizability: 13.709089 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A