| CAS Number | 1221722-66-2 |
| Catalog Number | AG01A84C |
| Chemical Name | 1-[(4-chlorophenyl)methyl]-5-hydroxy-3-methyl-1H-pyrazole-4-carbaldehyde |
| IUPAC Name | 2-[(4-chlorophenyl)methyl]-5-methyl-3-oxo-1H-pyrazole-4-carbaldehyde |
| InChI | InChI=1S/C12H11ClN2O2/c1-8-11(7-16)12(17)15(14-8)6-9-2-4-10(13)5-3-9/h2-5,7,14H,6H2,1H3 |
| InChI Key | JVLZSECZDFJTHD-UHFFFAOYSA-N |
| MDL Number | MFCD15209616 |
| Molecular Formula | C12H11ClN2O2 |
| Molecular Weight | 250.6809 |
| SMILES | CC1C(C=O)=C(O)N(CC2=CC=C(Cl)C=C2)N=1 |
| Synonyms | 1-[(4-chlorophenyl)methyl]-5-hydroxy-3-methyl-1H-pyrazole-4-carbaldehyde,
1221722-66-2,
CTK7H8046,
ZINC47843808,
AKOS030701106,
MCULE-5156684329,
NE56706,
EN300-60692,
AC1Q2PU6,
|
| Complexity | 360 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 250.050905g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 250.68g/mol |
| Monoisotopic Mass | 250.050905g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 49.4Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
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