6-amino-3-methyl-4-(3-nitrophenyl)-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile

• ChemBase ID: 74621
• Molecular Formular: C14H11N5O3
• Molecular Mass: 297.26884
• Monoisotopic Mass: 297.08618924
• SMILES: O1C(=C(C#N)C(c2c1[nH]nc2C)c1cccc(c1)[N+](=O)[O-])N
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1cccc(c1)[N+](=O)[O-])c(C)n[nH]2
• InChI: InChI=1S/C14H11N5O3/c1-7-11-12(8-3-2-4-9(5-8)19(20)21)10(6-15)13(16)22-14(11)18-17-7/h2-5,12H,16H2,1H3,(H,17,18)
• InChIKey: JBJAWVQREDWYEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-methyl-4-(3-nitrophenyl)-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
• IUPAC Traditional name: 6-amino-3-methyl-4-(3-nitrophenyl)-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
• Synonyms: 6-Amino-3-methyl-4-(3-nitrophenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

Database IDs

• MDL Number: MFCD00245335
• PubChem SID: 162039540
• PubChem CID: 2737745

CALCULATED PROPERTIES

• Acid pKa: 10.633833
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4975214
• LogD (pH = 7.4): 1.4979771
• Log P: 1.4982332
• Molar Refractivity: 87.9399 cm^3
• Polarizability: 28.482128 Å^3
• Polar Surface Area: 133.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true