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

• ChemBase ID: 31353
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1c(ccn1CCC)N
• Canonical SMILES: CCCn1ccc(n1)N
• InChI: InChI=1S/C6H11N3/c1-2-4-9-5-3-6(7)8-9/h3,5H,2,4H2,1H3,(H2,7,8)
• InChIKey: LONOODCVABUHFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-propylpyrazol-3-amine
• Synonyms: 1-propyl-1H-pyrazol-3-amine; 1-Propyl-1H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD04970179
• PubChem SID: 160994660
• PubChem CID: 7017771

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0393777
• LogD (pH = 7.4): 1.0458843
• Log P: 1.0459678
• Molar Refractivity: 49.2479 cm^3
• Polarizability: 13.708104 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