1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(4-cyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride
C65H63BrClFN20O10S4 — CID 159065172
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(4-cyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride
SMILESCc1nc(-c2cnn(C)c2C(=O)CO)sc1Br.Cc1nc(-c2cnn(C)c2C(=O)O)c(C)s1.Cc1nc(-c2cnn(C)c2C(=O)O)sc1C1CC1.Cl.Cn1ncc(-c2cccc(C#N)n2)c1C(=O)O.Cn1ncc(-c2nc(C#N)cs2)c1C(=O)O.NC1CCn2cc(-c3cccc(F)c3)nc2C1
InChIInChI=1S/C13H14FN3.C12H13N3O2S.C11H8N4O2.C10H10BrN3O2S.C10H11N3O2S.C9H6N4O2S.ClH/c14-10-3-1-2-9(6-10)12-8-17-5-4-11(15)7-13(17)16-12;1-6-10(7-3-4-7)18-11(14-6)8-5-13-15(2)9(8)12(16)17;1-15-10(11(16)17)8(6-13-15)9-4-2-3-7(5-12)14-9;1-5-9(11)17-10(13-5)6-3-12-14(2)8(6)7(16)4-15;1-5-8(12-6(2)16-5)7-4-11-13(3)9(7)10(14)15;1-13-7(9(14)15)6(3-11-13)8-12-5(2-10)4-16-8;/h1-3,6,8,11H,4-5,7,15H2;5,7H,3-4H2,1-2H3,(H,16,17);2-4,6H,1H3,(H,16,17);3,15H,4H2,1-2H3;4H,1-3H3,(H,14,15);3-4H,1H3,(H,14,15);1H
InChIKeySJRURDRMNDNGKN-UHFFFAOYSA-N
MW1546.97 g/mol
LogP10.63
Rot. Bonds13
About 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(4-cyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride
1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(4-cyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride (PubChem CID 159065172) has the molecular formula C65H63BrClFN20O10S4 and a molecular weight of 1546.97 g/mol. Its IUPAC name is 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(4-cyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride.
Molecular Properties
| Compound Name | 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(4-cyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride |
|---|---|
| PubChem CID | 159065172 |
| Molecular Formula | C65H63BrClFN20O10S4 |
| Molecular Weight | 1546.97 g/mol |
| Exact Mass | 1544.28 |
| IUPAC Name | 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(4-cyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride |
| SMILES | Cc1nc(-c2cnn(C)c2C(=O)CO)sc1Br.Cc1nc(-c2cnn(C)c2C(=O)O)c(C)s1.Cc1nc(-c2cnn(C)c2C(=O)O)sc1C1CC1.Cl.Cn1ncc(-c2cccc(C#N)n2)c1C(=O)O.Cn1ncc(-c2nc(C#N)cs2)c1C(=O)O.NC1CCn2cc(-c3cccc(F)c3)nc2C1 |
| InChI | InChI=1S/C13H14FN3.C12H13N3O2S.C11H8N4O2.C10H10BrN3O2S.C10H11N3O2S.C9H6N4O2S.ClH/c14-10-3-1-2-9(6-10)12-8-17-5-4-11(15)7-13(17)16-12;1-6-10(7-3-4-7)18-11(14-6)8-5-13-15(2)9(8)12(16)17;1-15-10(11(16)17)8(6-13-15)9-4-2-3-7(5-12)14-9;1-5-9(11)17-10(13-5)6-3-12-14(2)8(6)7(16)4-15;1-5-8(12-6(2)16-5)7-4-11-13(3)9(7)10(14)15;1-13-7(9(14)15)6(3-11-13)8-12-5(2-10)4-16-8;/h1-3,6,8,11H,4-5,7,15H2;5,7H,3-4H2,1-2H3,(H,16,17);2-4,6H,1H3,(H,16,17);3,15H,4H2,1-2H3;4H,1-3H3,(H,14,15);3-4H,1H3,(H,14,15);1H |
| InChIKey | SJRURDRMNDNGKN-UHFFFAOYSA-N |
| XLogP | 10.63 |
| TPSA | 431.47 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 102 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1546.97 |
| LogP ≤ 5 | 10.63 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 30 |
Frequently Asked Questions
What is the IUPAC name of 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(4-cyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride?
The IUPAC name of 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(4-cyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride (CID 159065172) is 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(4-cyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride.
What is the SMILES notation for 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(4-cyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride?
The canonical SMILES for 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(4-cyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride is Cc1nc(-c2cnn(C)c2C(=O)CO)sc1Br.Cc1nc(-c2cnn(C)c2C(=O)O)c(C)s1.Cc1nc(-c2cnn(C)c2C(=O)O)sc1C1CC1.Cl.Cn1ncc(-c2cccc(C#N)n2)c1C(=O)O.Cn1ncc(-c2nc(C#N)cs2)c1C(=O)O.NC1CCn2cc(-c3cccc(F)c3)nc2C1.
What is the InChIKey of 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(4-cyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride?
The InChIKey is SJRURDRMNDNGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3.C12H13N3O2S.C11H8N4O2.C10H10BrN3O2S.C10H11N3O2S.C9H6N4O2S.ClH/c14-10-3-1-2-9(6-10)12-8-17-5-4-11(15)7-13(17)16-12;1-6-10(7-3-4-7)18-11(14-6)8-5-13-15(2)9(8)12(16)17;1-15-10(11(16)17)8(6-13-15)9-4-2-3-7(5-12)14-9;1-5-9(11)17-10(13-5)6-3-12-14(2)8(6)7(16)4-15;1-5-8(12-6(2)16-5)7-4-11-13(3)9(7)10(14)15;1-13-7(9(14)15)6(3-11-13)8-12-5(2-10)4-16-8;/h1-3,6,8,11H,4-5,7,15H2;5,7H,3-4H2,1-2H3,(H,16,17);2-4,6H,1H3,(H,16,17);3,15H,4H2,1-2H3;4H,1-3H3,(H,14,15);3-4H,1H3,(H,14,15);1H.
What are the key properties of 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(4-cyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride?
1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(4-cyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride has a molecular weight of 1546.97 g/mol, XLogP of 10.63, 13 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(4-cyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;hydrochloride is sourced from PubChem (CID 159065172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159065172 — identifiers, structure, computed properties (public domain)
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