| CAS Number | 1152625-34-7 |
| Catalog Number | AG01AALL |
| Chemical Name | 1-phenyl-4-propoxy-1H-pyrazole-3-carboxylic acid |
| IUPAC Name | 1-phenyl-4-propoxypyrazole-3-carboxylic acid |
| InChI | InChI=1S/C13H14N2O3/c1-2-8-18-11-9-15(14-12(11)13(16)17)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,16,17) |
| InChI Key | LCECDDBNGUKNLV-UHFFFAOYSA-N |
| MDL Number | MFCD11523857 |
| Molecular Formula | C13H14N2O3 |
| Molecular Weight | 246.2619 |
| SMILES | CCCOC1C(C(O)=O)=NN(C2=CC=CC=C2)C=1 |
| Synonyms | 1-phenyl-4-propoxy-1H-pyrazole-3-carboxylic acid,
1152625-34-7,
AC1Q2YHJ,
SCHEMBL20239588,
ZINC37010727,
AKOS009290216,
MCULE-5858649293,
NE24371,
EN300-68945,
Z1178484478,
|
| Complexity | 279 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 246.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 246.266g/mol |
| Monoisotopic Mass | 246.1g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 64.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number