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

C11H14ClN3S — CID 43138458

IUPAC4-(chloromethyl)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-thiazole
SMILESCc1cc(C)n(CCc2nc(CCl)cs2)n1
InChIInChI=1S/C11H14ClN3S/c1-8-5-9(2)15(14-8)4-3-11-13-10(6-12)7-16-11/h5,7H,3-4,6H2,1-2H3
InChIKeyQDWCFUAENRUVOY-UHFFFAOYSA-N
MW255.77 g/mol
LogP2.94
Rot. Bonds4

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

4-(chloromethyl)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-thiazole (PubChem CID 43138458) has the molecular formula C11H14ClN3S and a molecular weight of 255.77 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-thiazole
PubChem CID43138458
Molecular FormulaC11H14ClN3S
Molecular Weight255.77 g/mol
Exact Mass255.06
IUPAC Name4-(chloromethyl)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-thiazole
SMILESCc1cc(C)n(CCc2nc(CCl)cs2)n1
InChIInChI=1S/C11H14ClN3S/c1-8-5-9(2)15(14-8)4-3-11-13-10(6-12)7-16-11/h5,7H,3-4,6H2,1-2H3
InChIKeyQDWCFUAENRUVOY-UHFFFAOYSA-N
XLogP2.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 52.94
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 4-(chloromethyl)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-thiazole (CID 43138458) is 4-(chloromethyl)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-thiazole is Cc1cc(C)n(CCc2nc(CCl)cs2)n1.
What is the InChIKey of 4-(chloromethyl)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-thiazole?
The InChIKey is QDWCFUAENRUVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3S/c1-8-5-9(2)15(14-8)4-3-11-13-10(6-12)7-16-11/h5,7H,3-4,6H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-thiazole?
4-(chloromethyl)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-thiazole has a molecular weight of 255.77 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-thiazole is sourced from PubChem (CID 43138458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).