| CAS Number | 956505-11-6 |
| Catalog Number | AG019NZF |
| Chemical Name | 1-benzyl-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C18H16N2O3/c1-23-15-9-5-8-14(10-15)17-16(18(21)22)12-20(19-17)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,21,22) |
| InChI Key | NKPCQTXTFOCIHP-UHFFFAOYSA-N |
| MDL Number | MFCD06385046 |
| Molecular Formula | C18H16N2O3 |
| Molecular Weight | 308.3312 |
| SMILES | COC1=CC(C2C(C(O)=O)=CN(CC3=CC=CC=C3)N=2)=CC=C1 |
| Synonyms | 1-benzyl-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxylic acid,
956505-11-6,
MLS001233828,
CHEMBL1504436,
CTK7A9287,
HMS2896M09,
ZINC3491492,
AKOS034636770,
MCULE-9305691895,
NE25763,
SMR000595550,
EN300-12232,
AB00734717-01,
Z85919592,
AC1M9GO6,
AC1Q47TD,
CID2608796,
1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic Acid,
|
| Complexity | 398 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 308.116092g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 308.3g/mol |
| Monoisotopic Mass | 308.116092g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 64.4Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number