(5-cyclopropyl-1H-pyrazol-3-yl)methanamine

• ChemBase ID: 24794
• Molecular Formular: C7H11N3
• Molecular Mass: 137.18234
• Monoisotopic Mass: 137.09529737
• SMILES: c1([nH]nc(c1)CN)C1CC1
• Canonical SMILES: NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C7H11N3/c8-4-6-3-7(10-9-6)5-1-2-5/h3,5H,1-2,4,8H2,(H,9,10)
• InChIKey: HBZWOJBTQUEVIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-cyclopropyl-1H-pyrazol-3-yl)methanamine
• IUPAC Traditional name: (5-cyclopropyl-1H-pyrazol-3-yl)methanamine
• Synonyms: 1-(5-cyclopropyl-1H-pyrazol-3-yl)methanamine; (5-Cyclopropyl-1H-pyrazol-3-yl)methylamine

Database IDs

• CAS Number: 518064-13-6
• MDL Number: MFCD07643306
• PubChem SID: 160988101
• PubChem CID: 6485300

CALCULATED PROPERTIES

• Acid pKa: 14.256918
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5512087
• LogD (pH = 7.4): -0.9265917
• Log P: 0.10800078
• Molar Refractivity: 40.0397 cm^3
• Polarizability: 15.214683 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false