| CAS Number | 852851-73-1 |
| Catalog Number | AG019O87(AGN-PC-0WO7QB) |
| Chemical Name | 2-[1-(2-Methylpropyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetic acid |
| IUPAC Name | 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid |
| InChI | InChI=1S/C9H14N2O3/c1-6(2)5-11-8(12)3-7(10-11)4-9(13)14/h3,6,10H,4-5H2,1-2H3,(H,13,14) |
| InChI Key | ZUHYFPMWZVPVHD-UHFFFAOYSA-N |
| MDL Number | MFCD06655645 |
| Molecular Formula | C9H14N2O3 |
| Molecular Weight | 198.2191 |
| SMILES | CC(Cn1[nH]c(cc1=O)CC(=O)O)C |
| Synonyms | 2-[1-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetic acid,
852851-73-1,
(1-isobutyl-5-oxo-2,5-dihydro-1H-pyrazol-3-yl)acetic acid,
AC1NLQAN,
AC1Q1PN2,
CTK6A8225,
HMS1774H02,
ZINC4206158,
AKOS026728591,
MCULE-8889669258,
NE32715,
EN300-13086,
Z89271877,
2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetic acid,
CID4962216,
2-[1-(2-methylpropyl)-5-oxo-2H-pyrazol-3-yl]acetic Acid,
|
| Complexity | 284 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 198.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 198.222g/mol |
| Monoisotopic Mass | 198.1g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 69.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number