| CAS Number | 318959-35-2 |
| Catalog Number | AG00IRDN(AGN-PC-0WAV6X) |
| Chemical Name | 1-(1-Methyl-3-phenyl-5-(phenylthio)-1H-pyrazol-4-yl)-3-phenylprop-2-yn-1-ol |
| IUPAC Name | 1-(1-methyl-3-phenyl-5-phenylsulfanylpyrazol-4-yl)-3-phenylprop-2-yn-1-ol |
| InChI | InChI=1S/C25H20N2OS/c1-27-25(29-21-15-9-4-10-16-21)23(24(26-27)20-13-7-3-8-14-20)22(28)18-17-19-11-5-2-6-12-19/h2-16,22,28H,1H3 |
| InChI Key | ODZXJAJAOFFFNZ-UHFFFAOYSA-N |
| MDL Number | MFCD00664978 |
| Molecular Formula | C25H20N2OS |
| Molecular Weight | 396.5041 |
| SMILES | OC(C1=C(SC2=CC=CC=C2)N(C)N=C1C3=CC=CC=C3)C#CC4=CC=CC=C4 |
| Synonyms | 318959-35-2,
1-[1-methyl-3-phenyl-5-(phenylsulfanyl)-1H-pyrazol-4-yl]-3-phenyl-2-propyn-1-ol,
1-[1-methyl-3-phenyl-5-(phenylsulfanyl)-1H-pyrazol-4-yl]-3-phenylprop-2-yn-1-ol,
Bionet1_002231,
AC1MRVBZ,
Oprea1_579574,
AC1Q405T,
HMS574L13,
KS-00001YGT,
AKOS005096063,
6K-577S,
MCULE-4522979416,
1-(1-methyl-3-phenyl-5-phenylsulfanylpyrazol-4-yl)-3-phenylprop-2-yn-1-ol,
CID3524387,
|
| Complexity | 566 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 396.13g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 396.508g/mol |
| Monoisotopic Mass | 396.13g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 63.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number