1,5-Dimethyl-2,3-dihydro-1H-pyrazol-3-one - CAS 3201-28-3
Catalog: |
BB063060 |
Product Name: |
1,5-Dimethyl-2,3-dihydro-1H-pyrazol-3-one |
CAS: |
3201-28-3 |
Synonyms: |
3-Pyrazolin-5-one, 2,3-dimethyl- (6CI,7CI,8CI); 1,2-Dihydro-1,5-dimethyl-3H-pyrazol-3-one; 1,5-Dimethyl-1,2-dihydro-pyrazol-3-one; 1,5-Dimethyl-1H-pyrazol-3(2H)-one; 1,5-Dimethyl-1H-pyrazol-3-ol; 1,5-Dimethyl-2,3-dihydro-1H-pyrazol-3-one; 2,3-Dimethyl-5-pyrazolone |
IUPAC Name: | 2,3-dimethyl-1H-pyrazol-5-one |
Description: | 1,5-Dimethyl-2,3-dihydro-1H-pyrazol-3-one can be useful in the prepartaion of pyridinyl pyrrolidines as factor Xa inhibitors. |
Molecular Weight: | 112.12 |
Molecular Formula: | C5H8N2O |
Canonical SMILES: | CC1=CC(=O)NN1C |
InChI: | InChI=1S/C5H8N2O/c1-4-3-5(8)6-7(4)2/h3H,1-2H3,(H,6,8) |
InChI Key: | ZITWSNQLWBKRBT-UHFFFAOYSA-N |
References: | Kohrt, J. T., et al. Chem. Biol. Drug Des., 70, 100 (2007). |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 151 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 112.063662883 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 112.063662883 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 32.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.2 |
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