1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-[(E)-2-ethoxyethenyl]-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid

C57H64BrN17O12S5 — CID 158708551

About 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-[(E)-2-ethoxyethenyl]-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid

1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-[(E)-2-ethoxyethenyl]-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid (PubChem CID 158708551) has the molecular formula C57H64BrN17O12S5 and a molecular weight of 1419.48 g/mol. Its IUPAC name is 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-[(E)-2-ethoxyethenyl]-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-[(E)-2-ethoxyethenyl]-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid
• PubChem CID: 158708551
• Molecular Formula: C57H64BrN17O12S5
• Molecular Weight: 1419.48 g/mol
• Exact Mass: 1417.27
• IUPAC Name: 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-[(E)-2-ethoxyethenyl]-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid
• SMILES: CCO/C=C/c1sc(-c2cnn(C)c2C(=O)CO)nc1C.CCOCCc1sc(-c2cnn(C)c2C(=O)CO)nc1C.CCc1nnc(-c2cnn(C)c2C(=O)CO)s1.Cc1nc(-c2cnn(C)c2C(=O)CO)sc1Br.[C-]#[N+]c1csc(-c2cnn(C)c2C(=O)O)n1
• InChI: InChI=1S/C14H19N3O3S.C14H17N3O3S.C10H10BrN3O2S.C10H12N4O2S.C9H6N4O2S/c2*1-4-20-6-5-12-9(2)16-14(21-12)10-7-15-17(3)13(10)11(19)8-18;1-5-9(11)17-10(13-5)6-3-12-14(2)8(6)7(16)4-15;1-3-8-12-13-10(17-8)6-4-11-14(2)9(6)7(16)5-15;1-10-6-4-16-8(12-6)5-3-11-13(2)7(5)9(14)15/h7,18H,4-6,8H2,1-3H3;5-7,18H,4,8H2,1-3H3;3,15H,4H2,1-2H3;4,15H,3,5H2,1-2H3;3-4H,2H3,(H,14,15)/b;6-5+
• InChIKey: IIKUIGLIHBMSCQ-BVUYPTAJSA-N
• XLogP: 7.90
• TPSA: 375.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.48
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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;1-[4-[5-[(E)-2-ethoxyethenyl]-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid?

The IUPAC name of 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-[(E)-2-ethoxyethenyl]-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid (CID 158708551) is 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-[(E)-2-ethoxyethenyl]-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid.

What is the SMILES notation for 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-[(E)-2-ethoxyethenyl]-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid?

The canonical SMILES for 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-[(E)-2-ethoxyethenyl]-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid is CCO/C=C/c1sc(-c2cnn(C)c2C(=O)CO)nc1C.CCOCCc1sc(-c2cnn(C)c2C(=O)CO)nc1C.CCc1nnc(-c2cnn(C)c2C(=O)CO)s1.Cc1nc(-c2cnn(C)c2C(=O)CO)sc1Br.[C-]#[N+]c1csc(-c2cnn(C)c2C(=O)O)n1.

What is the InChIKey of 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-[(E)-2-ethoxyethenyl]-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid?

The InChIKey is IIKUIGLIHBMSCQ-BVUYPTAJSA-N. The full InChI is InChI=1S/C14H19N3O3S.C14H17N3O3S.C10H10BrN3O2S.C10H12N4O2S.C9H6N4O2S/c2*1-4-20-6-5-12-9(2)16-14(21-12)10-7-15-17(3)13(10)11(19)8-18;1-5-9(11)17-10(13-5)6-3-12-14(2)8(6)7(16)4-15;1-3-8-12-13-10(17-8)6-4-11-14(2)9(6)7(16)5-15;1-10-6-4-16-8(12-6)5-3-11-13(2)7(5)9(14)15/h7,18H,4-6,8H2,1-3H3;5-7,18H,4,8H2,1-3H3;3,15H,4H2,1-2H3;4,15H,3,5H2,1-2H3;3-4H,2H3,(H,14,15)/b;6-5+;;;.

What are the key properties of 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-[(E)-2-ethoxyethenyl]-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid?

1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-[(E)-2-ethoxyethenyl]-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 1419.48 g/mol, XLogP of 7.90, 22 rotatable bonds, 5 hydrogen bond donors, and 32 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;1-[4-[5-[(E)-2-ethoxyethenyl]-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 158708551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).