5-AMINO-1-ISOPROPYL-1H-PYRAZOLE-4-CARBOXAMIDE
- Iupac Name：5-amino-1-propan-2-ylpyrazole-4-carboxamide
- CAS No.: 21254-24-0
- Molecular Weight：168.2
- Modify Date.: 2022-11-23 05:21
1. Names and Identifiers
- 1.1 Name
- 5-AMINO-1-ISOPROPYL-1H-PYRAZOLE-4-CARBOXAMIDE
- 1.2 Synonyms
1H-Pyrazole-4-carboxamide, 5-amino-1-(1-methylethyl)- 5-AMINO-1-ISOPROPYL-1H-PYRAZOLE-4-CARBOXAMIDE 5-amino-1-propan-2-yl-4-pyrazolecarboxamide
- 1.3 CAS No.
- 21254-24-0
- 1.4 CID
- 1263609
- 1.5 Molecular Formula
- C7H12N4O (isomer)
- 1.6 Inchi
- InChI=1S/C7H12N4O/c1-4(2)11-6(8)5(3-10-11)7(9)12/h3-4H,8H2,1-2H3,(H2,9,12)
- 1.7 InChIkey
- CVWQIYNNOPJHPG-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC(C)N1C(=C(C=N1)C(=O)N)N
- 1.9 Isomers Smiles
- CC(C)N1C(=C(C=N1)C(=O)N)N
2. Properties
- 2.1 Density
- 1.4±0.1 g/cm3 (Predicted)
- 2.1 Boiling point
- 343.0±22.0 C at 760 mmHg (Predicted)
- 2.1 Refractive index
- 1.638 (Predicted)
- 2.1 Flash Point
- 161.2±22.3 C (Predicted)
- 2.1 PSA
- 87.92000
- 2.1 logP
- 0.37 (Predicted)
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Synthesis Route
21254-24-0Total: 2 Synthesis Route
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Literatures:
Verhoest, Patrick R.; Proulx-Lafrance, Caroline; Corman, Michael; Chenard, Lois; Helal, Christopher J.; Hou, Xinjun; Kleiman, Robin; Liu, Shenping; Marr, Eric; Menniti, Frank S.; Schmidt, Christopher J.; Vanase-Frawley, Michelle; Schmidt, Anne W.; Williams, Robert D.; Nelson, Frederick R.; Fonseca, Kari R.; Liras, Spiros Journal of Medicinal Chemistry, 2009 , vol. 52, # 24 p. 7946 - 7949
Yield: null
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6. Computational chemical data
- Molecular Weight: 168.2g/mol
- Molecular Formula: C7H12N4O
- Compound Is Canonicalized: True
- XLogP3-AA: 0
- Exact Mass: 168.10111102
- Monoisotopic Mass: 168.10111102
- Complexity: 182
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 86.9
- Heavy Atom Count: 12
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBjoAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAYAAAADCjBmgQvsJJIAACqAhN3dACQBAMFgAAUUCEoRFCAAIhAQEAEhIgQCALAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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8. Realated Product Infomation
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