3-cyclobutyl-1H-pyrazol-5-amine

• ChemBase ID: 53082
• Molecular Formular: C7H11N3
• Molecular Mass: 137.18234
• Monoisotopic Mass: 137.09529737
• SMILES: c1(cc([nH]n1)N)C1CCC1
• Canonical SMILES: Nc1[nH]nc(c1)C1CCC1
• InChI: InChI=1S/C7H11N3/c8-7-4-6(9-10-7)5-2-1-3-5/h4-5H,1-3H2,(H3,8,9,10)
• InChIKey: DELFRVWPWUEOHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclobutyl-1H-pyrazol-5-amine; 5-cyclobutyl-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-cyclobutyl-2H-pyrazol-3-amine; 5-cyclobutyl-1H-pyrazol-3-amine
• Synonyms: 3-Cyclobutyl-1H-pyrazol-5-amine; 5-Cyclobutyl-1H-pyrazol-3-ylamine; 3-Amino-5-cyclobutyl-1H-pyrazole; 3-氨基-5-环丁基-1H-吡唑

Database IDs

• CAS Number: 326827-21-8
• MDL Number: MFCD11187387; MFCD08061045
• PubChem SID: 162057845
• PubChem CID: 22176774

CALCULATED PROPERTIES

• Acid pKa: 16.085537
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0899563
• LogD (pH = 7.4): 1.1105912
• Log P: 1.1108607
• Molar Refractivity: 41.7034 cm^3
• Polarizability: 14.823464 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%