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

• ChemBase ID: 30621
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1(c(ccn1)N)C(C)C
• Canonical SMILES: CC(n1nccc1N)C
• InChI: InChI=1S/C6H11N3/c1-5(2)9-6(7)3-4-8-9/h3-5H,7H2,1-2H3
• InChIKey: AHRQLLLOCPXPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-isopropylpyrazol-3-amine
• Synonyms: 1-isopropyl-1H-pyrazol-5-amine; 2-Isopropyl-2H-pyrazol-3-ylamine

Database IDs

• CAS Number: 3524-16-1
• MDL Number: MFCD03596777
• PubChem SID: 160993928
• PubChem CID: 1090341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4313162
• LogD (pH = 7.4): 0.43480918
• Log P: 0.4348539
• Molar Refractivity: 48.0825 cm^3
• Polarizability: 13.71377 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 48°C
• Hydrophobicity(logP): 0.31

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%