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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
Loading 3D structure...
Basic Information
CAS Registry Number:
1297537-33-7
Molecular Formula:
C19H17ClN6O2
Molecular Mass:
396.84 g/mol
Names and Synonyms:
5-Acetyl-N-[(1S)-2-[3-(3-Chloro-4-Cyanophenyl)-1H-Pyrazol-1-Yl]-1-Methylethyl]-1H-Pyrazole-3-Carboxamide
1H-Pyrazole-3-carboxamide, 5-acetyl-N-[(1S)-2-[3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl]-1-methylethyl]-
5-Acetyl-N-[(1S)-2-[3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl]-1-methylethyl]-1H-pyrazole-3-carboxamide
(S)-5-Acetyl-N-[1-[3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl]propan-2-yl]-1H-pyrazole-3-carboxamide
ORM 15341
Identifiers:
SMILES:
CC(=O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.84 g/mol | CAS Common Chemistry |
| 396.8380000000001 g/mol | RDKit | |
| 396.1101514640001 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 116.46000000000001 Ų | RDKit |
| LogP | 2.8193799999999998 | RDKit |
| Molar Refractivity | 102.9084 | RDKit |
