3,5-Dimethyl-1-(3-methylbenzyl)-4-nitro-1H-pyrazole - CAS 956961-96-9
Catalog: |
BB049887 |
Product Name: |
3,5-Dimethyl-1-(3-methylbenzyl)-4-nitro-1H-pyrazole |
CAS: |
956961-96-9 |
Synonyms: |
3,5-Dimethyl-1-(3-methyl-benzyl)-4-nitro-1H-pyrazole |
IUPAC Name: | 3,5-dimethyl-1-[(3-methylphenyl)methyl]-4-nitropyrazole |
Description: | 3,5-Dimethyl-1-(3-methylbenzyl)-4-nitro-1H-pyrazole (CAS# 956961-96-9 ) is a useful research chemical. |
Molecular Weight: | 245.28 |
Molecular Formula: | C13H15N3O2 |
Canonical SMILES: | CC1=CC(=CC=C1)CN2C(=C(C(=N2)C)[N+](=O)[O-])C |
InChI: | InChI=1S/C13H15N3O2/c1-9-5-4-6-12(7-9)8-15-11(3)13(16(17)18)10(2)14-15/h4-7H,8H2,1-3H3 |
InChI Key: | MMBQFLYRHBRCFY-UHFFFAOYSA-N |
Boiling Point: | 394.2±30.0 °C at 760 mmHg |
Density: | 1.20±0.1 g/cm3 |
Complexity: | 305 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 245.11642673 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 245.11642673 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 63.6 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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