N'-(4-cyano-1H-pyrazol-5-yl)-N,N-dimethylmethanimidamide

• ChemBase ID: 244357
• Molecular Formular: C7H9N5
• Molecular Mass: 163.17986
• Monoisotopic Mass: 163.08579531
• SMILES: c1(c(C#N)cn[nH]1)/N=C/N(C)C
• Canonical SMILES: CN(/C=N/c1[nH]ncc1C#N)C
• InChI: InChI=1S/C7H9N5/c1-12(2)5-9-7-6(3-8)4-10-11-7/h4-5H,1-2H3,(H,10,11)
• InChIKey: KHSMXXWEJUQZOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(4-cyano-1H-pyrazol-5-yl)-N,N-dimethylmethanimidamide
• IUPAC Traditional name: N'-(4-cyano-2H-pyrazol-3-yl)-N,N-dimethylmethanimidamide
• Synonyms: N'-(4-cyano-1H-pyrazol-5-yl)-N,N-dimethylmethanimidamide

Database IDs

• MDL Number: MFCD00140669
• PubChem SID: 164300267
• PubChem CID: 9626396

CALCULATED PROPERTIES

• Acid pKa: 5.8158774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.92351526
• LogD (pH = 7.4): -0.47592062
• Log P: -0.46931493
• Molar Refractivity: 47.5747 cm^3
• Polarizability: 16.372082 Å^3
• Polar Surface Area: 68.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.093

Product Information

• Purity: 95%