Methyl 1-(4-chlorobenzyl)-3-nitro-1H-pyrazole-5-carboxylate - CAS 2101195-03-1
Catalog: |
BB051243 |
Product Name: |
Methyl 1-(4-chlorobenzyl)-3-nitro-1H-pyrazole-5-carboxylate |
CAS: |
2101195-03-1 |
Synonyms: |
1H-Pyrazole-5-carboxylic acid, 1-[(4-chlorophenyl)methyl]-3-nitro-, methyl ester |
IUPAC Name: | methyl 2-[(4-chlorophenyl)methyl]-5-nitropyrazole-3-carboxylate |
Molecular Weight: | 295.68 |
Molecular Formula: | C12H10ClN3O4 |
Canonical SMILES: | COC(=O)C1=CC(=NN1CC2=CC=C(C=C2)Cl)[N+](=O)[O-] |
InChI: | InChI=1S/C12H10ClN3O4/c1-20-12(17)10-6-11(16(18)19)14-15(10)7-8-2-4-9(13)5-3-8/h2-6H,7H2,1H3 |
InChI Key: | DSXWPPOAHGGSKO-UHFFFAOYSA-N |
Boiling Point: | 471.1±40.0°C at 760 mmHg |
Density: | 1.5±0.1 g/cm3 |
Complexity: | 368 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 295.0359835 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 295.0359835 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 89.9 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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