6-(4-Nitro-1H-pyrazol-1-yl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid - CAS 956200-84-3
Catalog: |
BB052122 |
Product Name: |
6-(4-Nitro-1H-pyrazol-1-yl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid |
CAS: |
956200-84-3 |
Synonyms: |
6-(4-nitropyrazolyl)-8-hydro-1,2,4-triazolo[1,5-a]pyrimidine-2-carboxylic acid |
IUPAC Name: | 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid |
Molecular Weight: | 275.18 |
Molecular Formula: | C9H5N7O4 |
Canonical SMILES: | C1=C(C=NC2=NC(=NN21)C(=O)O)N3C=C(C=N3)[N+](=O)[O-] |
InChI: | InChI=1S/C9H5N7O4/c17-8(18)7-12-9-10-1-5(3-15(9)13-7)14-4-6(2-11-14)16(19)20/h1-4H,(H,17,18) |
InChI Key: | NBGMDPKWWSRFIK-UHFFFAOYSA-N |
Complexity: | 416 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 275.04030167 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 275.04030167 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 144 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.2 |
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