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Molecule
2,4-Dihydro-2-(4-Nitrophenyl)-5-(1-Pyrrolidinyl)-3H-Pyrazol-3-One
CAS: 30818-17-8 · C13H14N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30818-17-8
- Molecular Formula
- C13H14N4O3
- Molecular Mass
- 274.28 g/mol
Identifiers
CAS Registry Number
30818-17-8
SMILES
O=C1CC(N2CCCC2)=NN1c1ccc([N+](=O)[O-])cc1
InChI Key
GMXRVALYFNKUTQ-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N4O3/c18-13-9-12(15-7-1-2-8-15)14-16(13)10-3-5-11(6-4-10)17(19)20/h3-6H,1-2,7-9H2
Names and Synonyms
- 2,4-Dihydro-2-(4-Nitrophenyl)-5-(1-Pyrrolidinyl)-3H-Pyrazol-3-One Synonym
- 3H-Pyrazol-3-one, 2,4-dihydro-2-(4-nitrophenyl)-5-(1-pyrrolidinyl)- Synonym
- 2-Pyrazolin-5-one, 1-(p-nitrophenyl)-3-(1-pyrrolidinyl)- Synonym
- 2,4-Dihydro-2-(4-nitrophenyl)-5-(1-pyrrolidinyl)-3H-pyrazol-3-one Synonym
- 1-(p-Nitrophenyl)-3-pyrrolidino-5-pyrazolone Synonym
- 1-(4-Nitrophenyl)-3-pyrrolidino-2-pyrazolin-5-one Synonym
- 2-(4-Nitro-phenyl)-5-pyrrolidin-1-yl-2,4-dihydro-pyrazol-3-one Synonym
- 2-(4-Nitrophenyl)-5-pyrrolidin-1-yl-4H-pyrazol-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.28 g/mol | CAS Common Chemistry |
| 274.28000000000003 g/mol | RDKit | |
| Canonical SMILES | O=C1N(N=C(N2CCCC2)C1)C3=CC=C(C=C3)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H14N4O3/c18-13-9-12(15-7-1-2-8-15)14-16(13)10-3-5-11(6-4-10)17(19)20/h3-6H,1-2,7-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GMXRVALYFNKUTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dihydro-2-(4-nitrophenyl)-5-(1-pyrrolidinyl)-3H-pyrazol-3-one | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.05 Ų | RDKit |
| 73.75 Ų | chempirical lib | |
| LogP | 1.7408 | RDKit |
| Molar Refractivity | 73.44140000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 274.10659030799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 274.28 g/mol. Edit any field — others recompute live.
