2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole

C9H8BrCl2N3S — CID 80687140

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole
SMILESCc1nn(-c2nc(Cl)c(CCl)s2)c(C)c1Br
InChIInChI=1S/C9H8BrCl2N3S/c1-4-7(10)5(2)15(14-4)9-13-8(12)6(3-11)16-9/h3H2,1-2H3
InChIKeyWWYNXOPQICSUPJ-UHFFFAOYSA-N
MW341.06 g/mol
LogP4.10
Rot. Bonds2

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole (PubChem CID 80687140) has the molecular formula C9H8BrCl2N3S and a molecular weight of 341.06 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole
PubChem CID80687140
Molecular FormulaC9H8BrCl2N3S
Molecular Weight341.06 g/mol
Exact Mass338.90
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole
SMILESCc1nn(-c2nc(Cl)c(CCl)s2)c(C)c1Br
InChIInChI=1S/C9H8BrCl2N3S/c1-4-7(10)5(2)15(14-4)9-13-8(12)6(3-11)16-9/h3H2,1-2H3
InChIKeyWWYNXOPQICSUPJ-UHFFFAOYSA-N
XLogP4.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.06
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4,5-dimethyl-1,3-thiazole
CID 65168801
5-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,2,4-thiadiazole
CID 65275161
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-chloro-4-(trifluoromethyl)pyridine
CID 102716266
4-bromo-1-[5-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole
CID 114846880
[4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazol-5-yl]methanol
CID 80693549
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-chloro-2-propylpyrimidine
CID 80945243
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitro-1,3-thiazole
CID 102771553
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-(chloromethyl)pyrazine
CID 107373610
1-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81474880
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluoro-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 56838563
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-chloro-6-methylpyrimidin-5-amine
CID 114044042
4-chloro-5-(chloromethyl)-2-(4-methoxypiperidin-1-yl)-1,3-thiazole
CID 80688038

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole (CID 80687140) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole is Cc1nn(-c2nc(Cl)c(CCl)s2)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole?
The InChIKey is WWYNXOPQICSUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrCl2N3S/c1-4-7(10)5(2)15(14-4)9-13-8(12)6(3-11)16-9/h3H2,1-2H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole has a molecular weight of 341.06 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 80687140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).