| CAS Number | 1462289-23-1 |
| Catalog Number | AG00HXHD(AGN-PC-0WP0UU) |
| Chemical Name | 4-(4-Amino-1H-pyrazol-1-yl)tetrahydro-2H-thiopyran 1,1-dioxide |
| IUPAC Name | 1-(1,1-dioxothian-4-yl)pyrazol-4-amine |
| InChI | InChI=1S/C8H13N3O2S/c9-7-5-10-11(6-7)8-1-3-14(12,13)4-2-8/h5-6,8H,1-4,9H2 |
| InChI Key | YXIRDEKWTZAIKV-UHFFFAOYSA-N |
| MDL Number | MFCD27665099 |
| Molecular Formula | C8H13N3O2S |
| Molecular Weight | 215.2727 |
| SMILES | NC1=CN(N=C1)C(CC2)CCS2(=O)=O |
| Synonyms | 1462289-23-1,
4-(4-Amino-1H-pyrazol-1-yl)tetrahydro-2H-thiopyran 1,1-dioxide,
SCHEMBL15875208,
ZINC144844957,
1-(Tetrahydro-1,1-dioxido-2H-thiopyran-4-yl)-1H-pyrazol-4-amine,
1-(1,1-Dioxothian-4-yl)pyrazol-4-amine,
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| Complexity | 284 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 215.073g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 215.271g/mol |
| Monoisotopic Mass | 215.073g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 86.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.6 |
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Certificate of Analysis
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