Sodium;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride
C53H53Cl3F4N15NaO8S4 — CID 159276677
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACsodium;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride
SMILESCc1nc(-c2cnn(C)c2C(=O)CO)sc1C.Cc1nc(-c2cnn(C)c2C(=O)[O-])sc1C.Cl.Cn1ncc(-c2nc(C(F)F)c(Cl)s2)c1C(=O)CO.Cn1ncc(-c2nc(C(F)F)c(Cl)s2)c1C(=O)O.NC1CCn2cc(-c3ccccc3)nc2C1.[Na+]
InChIInChI=1S/C13H15N3.C11H13N3O2S.C10H8ClF2N3O2S.C10H11N3O2S.C9H6ClF2N3O2S.ClH.Na/c14-11-6-7-16-9-12(15-13(16)8-11)10-4-2-1-3-5-10;1-6-7(2)17-11(13-6)8-4-12-14(3)10(8)9(16)5-15;1-16-7(5(18)3-17)4(2-14-16)10-15-6(9(12)13)8(11)19-10;1-5-6(2)16-9(12-5)7-4-11-13(3)8(7)10(14)15;1-15-5(9(16)17)3(2-13-15)8-14-4(7(11)12)6(10)18-8;;/h1-5,9,11H,6-8,14H2;4,15H,5H2,1-3H3;2,9,17H,3H2,1H3;4H,1-3H3,(H,14,15);2,7H,1H3,(H,16,17);1H;/q;;;;;;+1/p-1
InChIKeyLEKARVGEUMSNBM-UHFFFAOYSA-M
MW1361.71 g/mol
LogP6.25
Rot. Bonds13
About Sodium;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride
Sodium;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride (PubChem CID 159276677) has the molecular formula C53H53Cl3F4N15NaO8S4 and a molecular weight of 1361.71 g/mol. Its IUPAC name is sodium;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride.
Molecular Properties
| Compound Name | Sodium;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride |
|---|---|
| PubChem CID | 159276677 |
| Molecular Formula | C53H53Cl3F4N15NaO8S4 |
| Molecular Weight | 1361.71 g/mol |
| Exact Mass | 1359.20 |
| IUPAC Name | sodium;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride |
| SMILES | Cc1nc(-c2cnn(C)c2C(=O)CO)sc1C.Cc1nc(-c2cnn(C)c2C(=O)[O-])sc1C.Cl.Cn1ncc(-c2nc(C(F)F)c(Cl)s2)c1C(=O)CO.Cn1ncc(-c2nc(C(F)F)c(Cl)s2)c1C(=O)O.NC1CCn2cc(-c3ccccc3)nc2C1.[Na+] |
| InChI | InChI=1S/C13H15N3.C11H13N3O2S.C10H8ClF2N3O2S.C10H11N3O2S.C9H6ClF2N3O2S.ClH.Na/c14-11-6-7-16-9-12(15-13(16)8-11)10-4-2-1-3-5-10;1-6-7(2)17-11(13-6)8-4-12-14(3)10(8)9(16)5-15;1-16-7(5(18)3-17)4(2-14-16)10-15-6(9(12)13)8(11)19-10;1-5-6(2)16-9(12-5)7-4-11-13(3)8(7)10(14)15;1-15-5(9(16)17)3(2-13-15)8-14-4(7(11)12)6(10)18-8;;/h1-5,9,11H,6-8,14H2;4,15H,5H2,1-3H3;2,9,17H,3H2,1H3;4H,1-3H3,(H,14,15);2,7H,1H3,(H,16,17);1H;/q;;;;;;+1/p-1 |
| InChIKey | LEKARVGEUMSNBM-UHFFFAOYSA-M |
| XLogP | 6.25 |
| TPSA | 318.71 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 88 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1361.71 |
| LogP ≤ 5 | 6.25 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 26 |
Frequently Asked Questions
What is the IUPAC name of Sodium;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride?
The IUPAC name of Sodium;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride (CID 159276677) is sodium;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride.
What is the SMILES notation for Sodium;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride?
The canonical SMILES for Sodium;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride is Cc1nc(-c2cnn(C)c2C(=O)CO)sc1C.Cc1nc(-c2cnn(C)c2C(=O)[O-])sc1C.Cl.Cn1ncc(-c2nc(C(F)F)c(Cl)s2)c1C(=O)CO.Cn1ncc(-c2nc(C(F)F)c(Cl)s2)c1C(=O)O.NC1CCn2cc(-c3ccccc3)nc2C1.[Na+].
What is the InChIKey of Sodium;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride?
The InChIKey is LEKARVGEUMSNBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15N3.C11H13N3O2S.C10H8ClF2N3O2S.C10H11N3O2S.C9H6ClF2N3O2S.ClH.Na/c14-11-6-7-16-9-12(15-13(16)8-11)10-4-2-1-3-5-10;1-6-7(2)17-11(13-6)8-4-12-14(3)10(8)9(16)5-15;1-16-7(5(18)3-17)4(2-14-16)10-15-6(9(12)13)8(11)19-10;1-5-6(2)16-9(12-5)7-4-11-13(3)8(7)10(14)15;1-15-5(9(16)17)3(2-13-15)8-14-4(7(11)12)6(10)18-8;;/h1-5,9,11H,6-8,14H2;4,15H,5H2,1-3H3;2,9,17H,3H2,1H3;4H,1-3H3,(H,14,15);2,7H,1H3,(H,16,17);1H;/q;;;;;;+1/p-1.
What are the key properties of Sodium;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride?
Sodium;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride has a molecular weight of 1361.71 g/mol, XLogP of 6.25, 13 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium;4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid;1-[4-[5-chloro-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate;1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride is sourced from PubChem (CID 159276677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159276677 — identifiers, structure, computed properties (public domain)
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