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;2-hydroxy-1-[4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]ethanone

C58H66BrN17O12S5 — CID 157341036

IUPAC1-[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;2-hydroxy-1-[4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]ethanone
SMILESCCO/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)CO)n1
InChIInChI=1S/C14H19N3O3S.C14H17N3O3S.C10H10BrN3O2S.C10H8N4O2S.C10H12N4O2S/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;1-11-8-5-17-10(13-8)6-3-12-14(2)9(6)7(16)4-15;1-3-8-12-13-10(17-8)6-4-11-14(2)9(6)7(16)5-15/h7,18H,4-6,8H2,1-3H3;5-7,18H,4,8H2,1-3H3;3,15H,4H2,1-2H3;3,5,15H,4H2,2H3;4,15H,3,5H2,1-2H3/b;6-5+;;;
InChIKeyBGJYDPQAOKQHBV-BVUYPTAJSA-N
MW1433.51 g/mol
LogP7.38
Rot. Bonds23

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;2-hydroxy-1-[4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]ethanone

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;2-hydroxy-1-[4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]ethanone (PubChem CID 157341036) has the molecular formula C58H66BrN17O12S5 and a molecular weight of 1433.51 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;2-hydroxy-1-[4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[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;2-hydroxy-1-[4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]ethanone
PubChem CID157341036
Molecular FormulaC58H66BrN17O12S5
Molecular Weight1433.51 g/mol
Exact Mass1431.29
IUPAC Name1-[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;2-hydroxy-1-[4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]ethanone
SMILESCCO/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)CO)n1
InChIInChI=1S/C14H19N3O3S.C14H17N3O3S.C10H10BrN3O2S.C10H8N4O2S.C10H12N4O2S/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;1-11-8-5-17-10(13-8)6-3-12-14(2)9(6)7(16)4-15;1-3-8-12-13-10(17-8)6-4-11-14(2)9(6)7(16)5-15/h7,18H,4-6,8H2,1-3H3;5-7,18H,4,8H2,1-3H3;3,15H,4H2,1-2H3;3,5,15H,4H2,2H3;4,15H,3,5H2,1-2H3/b;6-5+;;;
InChIKeyBGJYDPQAOKQHBV-BVUYPTAJSA-N
XLogP7.38
TPSA375.76 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds23
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001433.51
LogP ≤ 57.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

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'}

Analyze 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;2-hydroxy-1-[4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]ethanone with MolForge

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Related Compounds

1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;1-[4-[5-cyclopropyl-4-(difluoromethyl)-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;4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid
CID 157883410
1-[4-(5-bromo-2-methyl-1,3-thiazol-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;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
CID 158020520
1-[4-(5-bromo-2-methyl-1,3-thiazol-4-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;2-hydroxy-1-[1-methyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-5-yl]ethanone
CID 158322389
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

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;2-hydroxy-1-[4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]ethanone?
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;2-hydroxy-1-[4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]ethanone (CID 157341036) 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;2-hydroxy-1-[4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]ethanone.
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;2-hydroxy-1-[4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]ethanone?
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;2-hydroxy-1-[4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]ethanone 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)CO)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;2-hydroxy-1-[4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]ethanone?
The InChIKey is BGJYDPQAOKQHBV-BVUYPTAJSA-N. The full InChI is InChI=1S/C14H19N3O3S.C14H17N3O3S.C10H10BrN3O2S.C10H8N4O2S.C10H12N4O2S/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;1-11-8-5-17-10(13-8)6-3-12-14(2)9(6)7(16)4-15;1-3-8-12-13-10(17-8)6-4-11-14(2)9(6)7(16)5-15/h7,18H,4-6,8H2,1-3H3;5-7,18H,4,8H2,1-3H3;3,15H,4H2,1-2H3;3,5,15H,4H2,2H3;4,15H,3,5H2,1-2H3/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;2-hydroxy-1-[4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]ethanone?
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;2-hydroxy-1-[4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]ethanone has a molecular weight of 1433.51 g/mol, XLogP of 7.38, 23 rotatable bonds, 5 hydrogen bond donors, and 33 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;2-hydroxy-1-[4-(4-isocyano-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]ethanone is sourced from PubChem (CID 157341036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).