5-propyl-1H-pyrazol-3-amine

• ChemBase ID: 24257
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: Nc1n[nH]c(c1)CCC
• Canonical SMILES: CCCc1cc(n[nH]1)N
• InChI: InChI=1S/C6H11N3/c1-2-3-5-4-6(7)9-8-5/h4H,2-3H2,1H3,(H3,7,8,9)
• InChIKey: SNRYBQUHJRIMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-1H-pyrazol-3-amine; 3-propyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-propyl-1H-pyrazol-3-amine; 5-propyl-2H-pyrazol-3-amine
• Synonyms: 5-Propyl-1H-pyrazol-3-ylamine; 5-n-Propyl-1H-pyrazol-3-amine; 3-Amino-5-n-propyl-1H-pyrazole; 3-PROPYL-1H-PYRAZOL-5-AMINE; 3-氨基-5-正丙基-1H-吡唑

Database IDs

• CAS Number: 126748-58-1
• MDL Number: MFCD08061095
• PubChem SID: 160987564
• PubChem CID: 22265684

CALCULATED PROPERTIES

• Acid pKa: 14.69644
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7836559
• LogD (pH = 7.4): 0.8138704
• Log P: 0.81426954
• Molar Refractivity: 37.5185 cm^3
• Polarizability: 13.714231 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40°C
• Boiling Point: 115°C/0.2mm

Safety Information

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

Product Information

• Purity: 97%; 98%