5-amino-3-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 249805
• Molecular Formular: C8H11N5
• Molecular Mass: 177.20644
• Monoisotopic Mass: 177.10144538
• SMILES: c1(c(n[nH]c1N)N1CCCC1)C#N
• Canonical SMILES: N#Cc1c(n[nH]c1N)N1CCCC1
• InChI: InChI=1S/C8H11N5/c9-5-6-7(10)11-12-8(6)13-3-1-2-4-13/h1-4H2,(H3,10,11,12)
• InChIKey: RQDSNKYYHIZWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-amino-5-(pyrrolidin-1-yl)-2H-pyrazole-4-carbonitrile
• Synonyms: 5-amino-3-pyrrolidin-1-yl-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD07325241
• PubChem SID: 164305715
• PubChem CID: 4962701

CALCULATED PROPERTIES

• Acid pKa: 14.04005
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.482279
• LogD (pH = 7.4): 0.5019334
• Log P: 0.50218993
• Molar Refractivity: 51.7038 cm^3
• Polarizability: 17.903452 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 0.648

Product Information

• Purity: 95%