1H-pyrazole-1-carboximidamide

• ChemBase ID: 277000
• Molecular Formular: C4H6N4
• Molecular Mass: 110.11724
• Monoisotopic Mass: 110.05924621
• SMILES: n1(C(=N)N)nccc1
• Canonical SMILES: NC(=N)n1cccn1
• InChI: InChI=1S/C4H6N4/c5-4(6)8-3-1-2-7-8/h1-3H,(H3,5,6)
• InChIKey: UCQFSGCWHRTMGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazole-1-carboximidamide
• IUPAC Traditional name: pyrazole-1-carboximidamide
• Synonyms: 1H-pyrazole-1-carboximidamide

Database IDs

• MDL Number: MFCD00868887
• PubChem SID: 164332910
• PubChem CID: 2734673

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.023038
• LogD (pH = 7.4): -2.9274862
• Log P: -0.60894513
• Molar Refractivity: 50.9014 cm^3
• Polarizability: 10.861246 Å^3
• Polar Surface Area: 67.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.429

Product Information

• Purity: 95%