| CAS Number | 401465-31-4 |
| Catalog Number | AG00C6UW |
| Chemical Name | 1-Isobutyl-3-methyl-1H-pyrazol-5(4H)-one |
| IUPAC Name | 5-methyl-2-(2-methylpropyl)-4H-pyrazol-3-one |
| InChI | InChI=1S/C8H14N2O/c1-6(2)5-10-8(11)4-7(3)9-10/h6H,4-5H2,1-3H3 |
| InChI Key | SPYCGKAMZPRMPT-UHFFFAOYSA-N |
| MDL Number | MFCD01364323 |
| Molecular Formula | C8H14N2O |
| Molecular Weight | 154.2096 |
| SMILES | O=C1CC(C)=NN1CC(C)C |
| Synonyms | 2-isobutyl-5-methyl-2,4-dihydro-3H-pyrazol-3-one,
401465-31-4,
3-methyl-1-(2-methylpropyl)-4,5-dihydro-1H-pyrazol-5-one,
AC1Q1PMS,
AC1MX11J,
SCHEMBL12862600,
CTK6A8466,
ZINC3888183,
AKOS008956597,
NE27212,
1-Isobutyl-3-methyl-1H-pyrazol-5(4H)-one,
EN300-10544,
5-methyl-2-(2-methylpropyl)-4H-pyrazol-3-one,
J-509741,
Z50147653,
ZINC03888183,
CID3758273,
|
| Complexity | 196 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 154.111g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 154.213g/mol |
| Monoisotopic Mass | 154.111g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 32.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number