1-(4-Nitrophenyl)-3,4-dimethylpyrano[2,3-C]pyrazole-6(1H)-one
Properties
- Molecular formula
- C14H11N3O4
- Molar mass
- 285.26 g/mol
- Exact mass
- 285.0750 Da
- logP
- 2.50Crippen estimate
- Polar surface area
- 91.2 Ų
- H-bond donors / acceptors
- 0 / 5
- Rotatable bonds
- 2
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
74169-56-5SMILES
CC1=CC(=O)OC2=C1C(=NN2C3=CC=C(C=C3)[N+](=O)[O-])CInChIKey
XHPVUPLVVARPMC-UHFFFAOYSA-NInChI
InChI=1S/C14H11N3O4/c1-8-7-12(18)21-14-13(8)9(2)15-16(14)10-3-5-11(6-4-10)17(19)20/h3-7H,1-2H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.36 (d, J = 7.7 Hz, 2H), 7.67 (d, J = 7.7 Hz, 2H), 5.74 (s, 1H), 2.55 (s, 3H), 1.71 (s, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 161.2, 149.1, 147.4, 146.7, 146.6, 145.2, 124.2, 121.4, 110.2, 108.0, 23.2, 17.2.[M + H]+
[M + H]+ Calcd for C14H12N3O4 286.0822[M + Na]+
[M + Na]+ Calcd for C14H11N3NaO4 308.0642[M − H]−
[M − H]− Calcd for C14H10N3O4 284.0677Elemental analysis
Anal. Calcd for C14H11N3O4: C, 58.95; H, 3.89; N, 14.73.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 name
- 3,4-Dimethyl-1-(4-nitrophenyl)pyrano[2,3-c]pyrazol-6(1H)-one
Work with 1-(4-Nitrophenyl)-3,4-dimethylpyrano[2,3-C]pyrazole-6(1H)-one
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Tanimoto similarity of circular fingerprints over the whole catalogue.