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1,9-Pyrazoloanthrone
CAS: 129-56-6 | C14H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
129-56-6
Molecular Formula:
C14H8N2O
Molecular Mass:
220.23 g/mol
Names and Synonyms:
1,9-Pyrazoloanthrone
Anthra[1,9-cd]pyrazol-6(2H)-one
C.I. 70300
Pyrazoleanthrone
1,9-Pyrazoloanthrone
Pyrazolanthrone
SP 600125
NSC 75890
2H-Dibenzo[cd,g]indazol-6-one
1PMV
JNK inhibitor II
420119 JNK inhibitor II
14,15-Diazatetracyclo[7.6.1.0[2,7].0[13,16]]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
Identifiers:
SMILES:
O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChI:
InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
Key Properties
Melting Point
277-278 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.23 g/mol | CAS Common Chemistry |
| 220.231 g/mol | RDKit | |
| 220.063662876 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,9-Pyrazoloanthrone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C3=NNC4=CC=CC1=C34 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=ACPOUJIDANTYHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 277-278 °C | CAS Common Chemistry |
| Name | Anthra[1,9-cd]pyrazol-6(2H)-one | CAS Common Chemistry |
| 1,9-Pyrazoloanthrone | CAS Common Chemistry | |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 45.75 Ų | RDKit |
| LogP | 2.774300000000001 | RDKit |
| Molar Refractivity | 64.96220000000001 | RDKit |
