2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole

C10H11BrClN3S — CID 62129412

IUPAC2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole
SMILESCc1nn(Cc2nc(CCl)cs2)c(C)c1Br
InChIInChI=1S/C10H11BrClN3S/c1-6-10(11)7(2)15(14-6)4-9-13-8(3-12)5-16-9/h5H,3-4H2,1-2H3
InChIKeyUTOAZISWQOYEQG-UHFFFAOYSA-N
MW320.64 g/mol
LogP3.51
Rot. Bonds3

About 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole

2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 62129412) has the molecular formula C10H11BrClN3S and a molecular weight of 320.64 g/mol. Its IUPAC name is 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID62129412
Molecular FormulaC10H11BrClN3S
Molecular Weight320.64 g/mol
Exact Mass318.95
IUPAC Name2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole
SMILESCc1nn(Cc2nc(CCl)cs2)c(C)c1Br
InChIInChI=1S/C10H11BrClN3S/c1-6-10(11)7(2)15(14-6)4-9-13-8(3-12)5-16-9/h5H,3-4H2,1-2H3
InChIKeyUTOAZISWQOYEQG-UHFFFAOYSA-N
XLogP3.51
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.64
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole (CID 62129412) is 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole is Cc1nn(Cc2nc(CCl)cs2)c(C)c1Br.
What is the InChIKey of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is UTOAZISWQOYEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClN3S/c1-6-10(11)7(2)15(14-6)4-9-13-8(3-12)5-16-9/h5H,3-4H2,1-2H3.
What are the key properties of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole?
2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 320.64 g/mol, XLogP of 3.51, 3 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)methyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 62129412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).