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Molecule
5-(5-Chlorosulfonyl-2-Ethoxyphenyl)-1-Methyl-3-Propyl-1,6-Dihydro-7H-Pyrazolo[4,3-D]Pyrimidin-7-One
CAS: 139756-22-2 · C17H19ClN4O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139756-22-2
- Molecular Formula
- C17H19ClN4O4S
- Molecular Mass
- 410.88 g/mol
Identifiers
CAS Registry Number
139756-22-2
SMILES
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nc12
InChI Key
RVVOSOSBFSYZDM-UHFFFAOYSA-N
InChI
InChI=1S/C17H19ClN4O4S/c1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,19,20,23)
Names and Synonyms
- 5-(5-Chlorosulfonyl-2-Ethoxyphenyl)-1-Methyl-3-Propyl-1,6-Dihydro-7H-Pyrazolo[4,3-D]Pyrimidin-7-One Systematic Name
- Benzenesulfonyl chloride, 3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxy- Synonym
- Benzenesulfonyl chloride, 3-(4,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxy- Synonym
- 1H-Pyrazolo[4,3-d]pyrimidine, benzenesulfonyl chloride deriv. Synonym
- 3-(6,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride Synonym
- 5-(5-Chlorosulfonyl-2-ethoxyphenyl)-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one Synonym
- 4-Ethoxy-3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)benzene-1-sulfonyl chloride Synonym
- 4-Ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.88 g/mol | CAS Common Chemistry |
| 410.88300000000015 g/mol | RDKit | |
| 410.883 g/mol | RDKit | |
| 411.881 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(NC=2C(=NN(C12)C)CCC)C=3C=C(C=CC3OCC)S(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C17H19ClN4O4S/c1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,19,20,23) | CAS Common Chemistry |
| InChI Key | InChIKey=RVVOSOSBFSYZDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179-181 °C | CAS Common Chemistry |
| Name | 5-(5-Chlorosulfonyl-2-ethoxyphenyl)-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 106.94 Ų | RDKit |
| LogP | 2.6023000000000005 | RDKit |
| 2.6023 | RDKit | |
| 2.56 | chempirical lib | |
| Molar Refractivity | 102.76850000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| Exact Mass | 410.081553768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 410.88 g/mol. Edit any field — others recompute live.
