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5-amino-1-(2-bromo-5-chlorophenyl)-4-pyrazolecarbonitrile
1. Names and Identifiers
- 1.1 Name
- 5-amino-1-(2-bromo-5-chlorophenyl)-4-pyrazolecarbonitrile
- 1.2 CAS No.
- 1159678-47-3
- 1.3 CID
- 58110940
- 1.4 Molecular Formula
- C10H6BrClN4
- 1.5 Inchi
- InChI=1S/C10H6BrClN4/c11-8-2-1-7(12)3-9(8)16-10(14)6(4-13)5-15-16/h1-3,5H,14H2
- 1.6 InChkey
- QEMZKGOQSHTFIO-UHFFFAOYSA-N
- 1.7 Canonical Smiles
- C1=CC(=C(C=C1Cl)N2C(=C(C=N2)C#N)N)Br
- 1.8 Isomers Smiles
- C1=CC(=C(C=C1Cl)N2C(=C(C=N2)C#N)N)Br
2. Computed Properties
- Molecular Weight：297.54g/mol
- Molecular Formula：C10H6BrClN4
- Compound Is Canonicalized：True
- Exact Mass：3.1
- XLogP3-AA：295.94644
- Monoisotopic Mass：295.94644
- Complexity：304
- Rotatable Bond Count：1
- Hydrogen Bond Donor Count：1
- Hydrogen Bond Acceptor Count：3
- Topological Polar Surface Area：67.6
- Heavy Atom Count：：16
- 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：AAADcYBzgAAEEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAJYAAABrArBGiQ98JJIAACyBjZnZACyBCMhhwQcmCAgZriIoOLB09GEpAhwiALIyjcQAAAAAAAIAAIAAAgAABAABAAAEAAAAAAAAA==
3. Realated Product Infomation
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