| CAS Number | 1003750-79-5 |
| Catalog Number | AG019MFQ |
| Chemical Name | 1-(4-methylphenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C14H16N2O2/c1-9(2)13-12(14(17)18)8-15-16(13)11-6-4-10(3)5-7-11/h4-9H,1-3H3,(H,17,18) |
| InChI Key | VWUWIEZEBLTGHG-UHFFFAOYSA-N |
| MDL Number | MFCD10686832 |
| Molecular Formula | C14H16N2O2 |
| Molecular Weight | 244.2890 |
| SMILES | CC(C1N(C2=CC=C(C)C=C2)N=CC=1C(O)=O)C |
| Synonyms | 1003750-79-5,
1-(4-methylphenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid,
5-isopropyl-1-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid,
AC1Q1OBT,
AC1OZJ11,
CTK6B8629,
ZINC6775547,
AKOS009185971,
MCULE-4340541164,
NE20786,
EN300-36054,
1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid,
5-Isopropyl-1-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid, AldrichCPR,
CID8080972,
1-(4-methylphenyl)-5-propan-2-yl-pyrazole-4-carboxylic Acid,
|
| Complexity | 298 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 244.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 244.294g/mol |
| Monoisotopic Mass | 244.121g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number