| CAS Number | 956437-88-0 |
| Catalog Number | AG019O9G |
| Chemical Name | 1-benzyl-3-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-benzyl-3-(4-methoxyphenyl)pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C18H16N2O3/c1-23-15-9-7-14(8-10-15)17-16(18(21)22)12-20(19-17)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,21,22) |
| InChI Key | XZLBIHCIEFGLHC-UHFFFAOYSA-N |
| MDL Number | MFCD06655720 |
| Molecular Formula | C18H16N2O3 |
| Molecular Weight | 308.3312 |
| SMILES | COC1=CC=C(C2C(C(O)=O)=CN(CC3=CC=CC=C3)N=2)C=C1 |
| Synonyms | 1-benzyl-3-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid,
956437-88-0,
AC1NLQEX,
AC1Q4AE1,
1-benzyl-3-(4-methoxyphenyl)pyrazole-4-carboxylic Acid,
CTK7A3311,
ZINC4206296,
AKOS034660134,
MCULE-6931623702,
NE36166,
EN300-13204,
Z89283955,
CID4962293,
|
| Complexity | 390 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 308.116g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 308.337g/mol |
| Monoisotopic Mass | 308.116g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 64.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number