| CAS Number | 1006433-75-5 |
| Catalog Number | AG00JEMB(AGN-PC-0WB9YX) |
| Chemical Name | 3-[(3-amino-5-methyl-1H-pyrazol-1-yl)methyl]benzoic acid |
| IUPAC Name | 3-[(3-amino-5-methylpyrazol-1-yl)methyl]benzoic acid |
| InChI | InChI=1S/C12H13N3O2/c1-8-5-11(13)14-15(8)7-9-3-2-4-10(6-9)12(16)17/h2-6H,7H2,1H3,(H2,13,14)(H,16,17) |
| InChI Key | JHXQZDYYWUZBEO-UHFFFAOYSA-N |
| MDL Number | MFCD04969607 |
| Molecular Formula | C12H13N3O2 |
| Molecular Weight | 231.2505 |
| SMILES | CC1N(CC2=CC(C(O)=O)=CC=C2)N=C(N)C=1 |
| Synonyms | 3-[(3-amino-5-methyl-1H-pyrazol-1-yl)methyl]benzoic acid,
1006433-75-5,
3-[(3-amino-5-methylpyrazolyl)methyl]benzoic acid,
3-((3-Amino-5-methyl-1H-pyrazol-1-yl)methyl)benzoic acid,
CTK7E1331,
ZINC2537432,
MFCD04969607,
SBB021925,
STK349568,
AKOS000309973,
MCULE-6707742862,
ST065607,
EN300-92801,
3-[(3-Amino-5-methyl-pyrazol-1-yl)methyl]benzoic acid,
|
| Complexity | 285 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 231.101g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 231.255g/mol |
| Monoisotopic Mass | 231.101g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 81.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number