Dimethyl 1-benzyl-1H-pyrazole-3,5-dicarboxylate - CAS 604003-20-5
Catalog: |
BB051160 |
Product Name: |
Dimethyl 1-benzyl-1H-pyrazole-3,5-dicarboxylate |
CAS: |
604003-20-5 |
Synonyms: |
1H-Pyrazole-3,5-dicarboxylic acid, 1-(phenylmethyl)-, dimethyl ester; 1-Benzyl-1H-pyrazole-3,5-dicarboxylic acid dimethyl ester |
IUPAC Name: | dimethyl 1-benzylpyrazole-3,5-dicarboxylate |
Molecular Weight: | 274.27 |
Molecular Formula: | C14H14N2O4 |
Canonical SMILES: | COC(=O)C1=CC(=NN1CC2=CC=CC=C2)C(=O)OC |
InChI: | InChI=1S/C14H14N2O4/c1-19-13(17)11-8-12(14(18)20-2)16(15-11)9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3 |
InChI Key: | SJXXCCHBVCIWCQ-UHFFFAOYSA-N |
Boiling Point: | 426.5±35.0°C at 760 mmHg |
Purity: | ≥95% |
Density: | 1.2±0.1 g/cm3 |
Complexity: | 355 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 274.09535693 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 274.09535693 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 70.4 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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