methyl 4-bromo-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate

C16H10Br2F3N3O2S — CID 134564395

IUPACmethyl 4-bromo-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(Br)c(C)nn1-c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)s1
InChIInChI=1S/C16H10Br2F3N3O2S/c1-7-10(17)12(14(25)26-2)24(23-7)15-22-11(13(18)27-15)8-3-5-9(6-4-8)16(19,20)21/h3-6H,1-2H3
InChIKeyIBKQOAJWNVNVMC-UHFFFAOYSA-N
MW525.14 g/mol
LogP5.63
Rot. Bonds3

About methyl 4-bromo-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate

methyl 4-bromo-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate (PubChem CID 134564395) has the molecular formula C16H10Br2F3N3O2S and a molecular weight of 525.14 g/mol. Its IUPAC name is methyl 4-bromo-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate
PubChem CID134564395
Molecular FormulaC16H10Br2F3N3O2S
Molecular Weight525.14 g/mol
Exact Mass522.88
IUPAC Namemethyl 4-bromo-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(Br)c(C)nn1-c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)s1
InChIInChI=1S/C16H10Br2F3N3O2S/c1-7-10(17)12(14(25)26-2)24(23-7)15-22-11(13(18)27-15)8-3-5-9(6-4-8)16(19,20)21/h3-6H,1-2H3
InChIKeyIBKQOAJWNVNVMC-UHFFFAOYSA-N
XLogP5.63
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.14
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(3-fluorophenyl)-3-methyl-1-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylate
CID 134564317
4-(3-fluorophenyl)-3-methyl-1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
CID 174987838
4-(3-fluorophenyl)-1-[5-[4-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylic acid
CID 134564242
methyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 56661570
1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 134578193
methyl 2-[5-bromo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 148550493
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
methyl 3-methyl-2-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylate
CID 44818303
2,3,5-trifluoro-4-methyl-6-[4-(trifluoromethyl)phenyl]pyridine
CID 11437757
methyl 4-amino-5-fluoro-3-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 71175262
methyl 4-[5-(hydroxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoate
CID 163208106
methyl 6-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-3-carbonyl]pyridine-2-carboxylate
CID 158566765

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-bromo-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate (CID 134564395) is methyl 4-bromo-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-bromo-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-bromo-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate is COC(=O)c1c(Br)c(C)nn1-c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)s1.
What is the InChIKey of methyl 4-bromo-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate?
The InChIKey is IBKQOAJWNVNVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2F3N3O2S/c1-7-10(17)12(14(25)26-2)24(23-7)15-22-11(13(18)27-15)8-3-5-9(6-4-8)16(19,20)21/h3-6H,1-2H3.
What are the key properties of methyl 4-bromo-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate?
methyl 4-bromo-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate has a molecular weight of 525.14 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-methylpyrazole-5-carboxylate is sourced from PubChem (CID 134564395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).