5-Isopropyl-2-methyl-4-nitro-2H-pyrazole-3-carboxylic acid - CAS 78208-74-9
Catalog: |
BB051896 |
Product Name: |
5-Isopropyl-2-methyl-4-nitro-2H-pyrazole-3-carboxylic acid |
CAS: |
78208-74-9 |
Synonyms: |
3-Isopropyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid; 1-methyl-4-nitro-3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid |
IUPAC Name: | 2-methyl-4-nitro-5-propan-2-ylpyrazole-3-carboxylic acid |
Molecular Weight: | 213.19 |
Molecular Formula: | C8H11N3O4 |
Canonical SMILES: | CC(C)C1=NN(C(=C1[N+](=O)[O-])C(=O)O)C |
InChI: | InChI=1S/C8H11N3O4/c1-4(2)5-6(11(14)15)7(8(12)13)10(3)9-5/h4H,1-3H3,(H,12,13) |
InChI Key: | XHKULFSSKNIRKB-UHFFFAOYSA-N |
Complexity: | 276 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 213.07495584 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 213.07495584 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 101 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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