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

• ChemBase ID: 249758
• Molecular Formular: C8H11N5O
• Molecular Mass: 193.20584
• Monoisotopic Mass: 193.09636
• SMILES: c1(c(n[nH]c1N)N1CCOCC1)C#N
• Canonical SMILES: N#Cc1c(n[nH]c1N)N1CCOCC1
• InChI: InChI=1S/C8H11N5O/c9-5-6-7(10)11-12-8(6)13-1-3-14-4-2-13/h1-4H2,(H3,10,11,12)
• InChIKey: GBLMKEBHZNMGPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02071509
• PubChem SID: 164305668
• PubChem CID: 4962657

CALCULATED PROPERTIES

• Acid pKa: 14.018631
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14073344
• LogD (pH = 7.4): -0.12234763
• Log P: -0.12210801
• Molar Refractivity: 53.2373 cm^3
• Polarizability: 18.639786 Å^3
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): -0.331

Product Information

• Purity: 95%