4-(chloromethyl)-2-(1-methylpyrazol-3-yl)-1,3-thiazole

C8H8ClN3S — CID 65195624

IUPAC4-(chloromethyl)-2-(1-methylpyrazol-3-yl)-1,3-thiazole
SMILESCn1ccc(-c2nc(CCl)cs2)n1
InChIInChI=1S/C8H8ClN3S/c1-12-3-2-7(11-12)8-10-6(4-9)5-13-8/h2-3,5H,4H2,1H3
InChIKeyOYDJJOBSBFNZPS-UHFFFAOYSA-N
MW213.69 g/mol
LogP2.28
Rot. Bonds2

About 4-(chloromethyl)-2-(1-methylpyrazol-3-yl)-1,3-thiazole

4-(chloromethyl)-2-(1-methylpyrazol-3-yl)-1,3-thiazole (PubChem CID 65195624) has the molecular formula C8H8ClN3S and a molecular weight of 213.69 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(1-methylpyrazol-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(1-methylpyrazol-3-yl)-1,3-thiazole
PubChem CID65195624
Molecular FormulaC8H8ClN3S
Molecular Weight213.69 g/mol
Exact Mass213.01
IUPAC Name4-(chloromethyl)-2-(1-methylpyrazol-3-yl)-1,3-thiazole
SMILESCn1ccc(-c2nc(CCl)cs2)n1
InChIInChI=1S/C8H8ClN3S/c1-12-3-2-7(11-12)8-10-6(4-9)5-13-8/h2-3,5H,4H2,1H3
InChIKeyOYDJJOBSBFNZPS-UHFFFAOYSA-N
XLogP2.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 52.28
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-(1-methylpyrazol-3-yl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-(1-methylpyrazol-3-yl)-1,3-thiazole (CID 65195624) is 4-(chloromethyl)-2-(1-methylpyrazol-3-yl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-(1-methylpyrazol-3-yl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-(1-methylpyrazol-3-yl)-1,3-thiazole is Cn1ccc(-c2nc(CCl)cs2)n1.
What is the InChIKey of 4-(chloromethyl)-2-(1-methylpyrazol-3-yl)-1,3-thiazole?
The InChIKey is OYDJJOBSBFNZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3S/c1-12-3-2-7(11-12)8-10-6(4-9)5-13-8/h2-3,5H,4H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(1-methylpyrazol-3-yl)-1,3-thiazole?
4-(chloromethyl)-2-(1-methylpyrazol-3-yl)-1,3-thiazole has a molecular weight of 213.69 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(1-methylpyrazol-3-yl)-1,3-thiazole is sourced from PubChem (CID 65195624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).