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Molecule
5-Acetyl-N-[(1S)-2-[3-(3-Chloro-4-Cyanophenyl)-1H-Pyrazol-1-Yl]-1-Methylethyl]-1H-Pyrazole-3-Carboxamide
CAS: 1297537-33-7 · C19H17ClN6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1297537-33-7
- Molecular Formula
- C19H17ClN6O2
- Molecular Mass
- 396.84 g/mol
Identifiers
CAS Registry Number
1297537-33-7
SMILES
CC(=O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1
InChI Key
GMBPVBVTPBWIKC-NSHDSACASA-N
InChI
InChI=1S/C19H17ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-/m0/s1
Names and Synonyms
- 5-Acetyl-N-[(1S)-2-[3-(3-Chloro-4-Cyanophenyl)-1H-Pyrazol-1-Yl]-1-Methylethyl]-1H-Pyrazole-3-Carboxamide Synonym
- 1H-Pyrazole-3-carboxamide, 5-acetyl-N-[(1S)-2-[3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl]-1-methylethyl]- Synonym
- 5-Acetyl-N-[(1S)-2-[3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl]-1-methylethyl]-1H-pyrazole-3-carboxamide Synonym
- (S)-5-Acetyl-N-[1-[3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl]propan-2-yl]-1H-pyrazole-3-carboxamide Synonym
- ORM 15341 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.84 g/mol | CAS Common Chemistry |
| 396.8380000000001 g/mol | RDKit | |
| 396.838 g/mol | RDKit | |
| 397.843 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=CC(=CC1Cl)C2=NN(C=C2)CC(NC(=O)C3=NNC(=C3)C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H17ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GMBPVBVTPBWIKC-NSHDSACASA-N | CAS Common Chemistry |
| Name | 5-Acetyl-N-[(1S)-2-[3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl]-1-methylethyl]-1H-pyrazole-3-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 116.46000000000001 Ų | RDKit |
| 116.46 Ų | RDKit | |
| 106.59 Ų | chempirical lib | |
| LogP | 2.8193799999999998 | RDKit |
| 2.8194 | RDKit | |
| Molar Refractivity | 102.9084 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 396.1101514640001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 396.84 g/mol. Edit any field — others recompute live.
