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Molecule
6-(4,5-Dihydro-3-Methyl-5-Oxo-1H-Pyrazol-1-Yl)-1,3-Naphthalenedisulfonic Acid
CAS: 7277-87-4 · C14H12N2O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7277-87-4
- Molecular Formula
- C14H12N2O7S2
- Molecular Mass
- 384.39 g/mol
Identifiers
CAS Registry Number
7277-87-4
SMILES
CC1=NN(c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)C(=O)C1
InChI Key
FDUGPNDWCQRTAP-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N2O7S2/c1-8-4-14(17)16(15-8)10-2-3-12-9(5-10)6-11(24(18,19)20)7-13(12)25(21,22)23/h2-3,5-7H,4H2,1H3,(H,18,19,20)(H,21,22,23)
Names and Synonyms
- 6-(4,5-Dihydro-3-Methyl-5-Oxo-1H-Pyrazol-1-Yl)-1,3-Naphthalenedisulfonic Acid Synonym
- 1,3-Naphthalenedisulfonic acid, 6-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)- Synonym
- 1,3-Naphthalenedisulfonic acid, 6-(3-methyl-5-oxo-2-pyrazolin-1-yl)- Synonym
- 6-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-1,3-naphthalenedisulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.39 g/mol | CAS Common Chemistry |
| 384.39100000000013 g/mol | RDKit | |
| 384.391 g/mol | RDKit | |
| 384.377 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(N=C(C)C1)C2=CC=C3C(=C2)C=C(C=C3S(=O)(=O)O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N2O7S2/c1-8-4-14(17)16(15-8)10-2-3-12-9(5-10)6-11(24(18,19)20)7-13(12)25(21,22)23/h2-3,5-7H,4H2,1H3,(H,18,19,20)(H,21,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=FDUGPNDWCQRTAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-1,3-naphthalenedisulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 141.41 Ų | RDKit |
| LogP | 1.4458000000000002 | RDKit |
| 1.4458 | RDKit | |
| Molar Refractivity | 88.78920000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 384.0085927239999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 384.39 g/mol. Edit any field — others recompute live.
