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

C13H18ClN3S — CID 54966951

IUPAC4-(chloromethyl)-2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-1,3-thiazole
SMILESCc1cc(C)n(CCCCc2nc(CCl)cs2)n1
InChIInChI=1S/C13H18ClN3S/c1-10-7-11(2)17(16-10)6-4-3-5-13-15-12(8-14)9-18-13/h7,9H,3-6,8H2,1-2H3
InChIKeyQLZDBBNBQZGSTH-UHFFFAOYSA-N
MW283.83 g/mol
LogP3.72
Rot. Bonds6

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

4-(chloromethyl)-2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-1,3-thiazole (PubChem CID 54966951) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-1,3-thiazole
PubChem CID54966951
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC Name4-(chloromethyl)-2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-1,3-thiazole
SMILESCc1cc(C)n(CCCCc2nc(CCl)cs2)n1
InChIInChI=1S/C13H18ClN3S/c1-10-7-11(2)17(16-10)6-4-3-5-13-15-12(8-14)9-18-13/h7,9H,3-6,8H2,1-2H3
InChIKeyQLZDBBNBQZGSTH-UHFFFAOYSA-N
XLogP3.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-1,3-thiazole (CID 54966951) is 4-(chloromethyl)-2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-1,3-thiazole is Cc1cc(C)n(CCCCc2nc(CCl)cs2)n1.
What is the InChIKey of 4-(chloromethyl)-2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-1,3-thiazole?
The InChIKey is QLZDBBNBQZGSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3S/c1-10-7-11(2)17(16-10)6-4-3-5-13-15-12(8-14)9-18-13/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-1,3-thiazole?
4-(chloromethyl)-2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-1,3-thiazole has a molecular weight of 283.83 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[4-(3,5-dimethylpyrazol-1-yl)butyl]-1,3-thiazole is sourced from PubChem (CID 54966951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).