5-cyclopropyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 82944
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: n1cc(c(C2CC2)[nH]1)C#N
• Canonical SMILES: N#Cc1cn[nH]c1C1CC1
• InChI: InChI=1S/C7H7N3/c8-3-6-4-9-10-7(6)5-1-2-5/h4-5H,1-2H2,(H,9,10)
• InChIKey: JPWNYKMOMGTBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-cyclopropyl-2H-pyrazole-4-carbonitrile
• Synonyms: 5-cyclopropyl-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD00219866
• PubChem SID: 162070063
• PubChem CID: 2779342

CALCULATED PROPERTIES

• Acid pKa: 12.588421
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7568136
• LogD (pH = 7.4): 0.75685334
• Log P: 0.7568566
• Molar Refractivity: 37.8101 cm^3
• Polarizability: 13.696078 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true