4-chloro-5-(chloromethyl)-2-(1-ethylpyrazol-4-yl)oxy-1,3-thiazole

C9H9Cl2N3OS — CID 116802045

IUPAC4-chloro-5-(chloromethyl)-2-(1-ethylpyrazol-4-yl)oxy-1,3-thiazole
SMILESCCn1cc(Oc2nc(Cl)c(CCl)s2)cn1
InChIInChI=1S/C9H9Cl2N3OS/c1-2-14-5-6(4-12-14)15-9-13-8(11)7(3-10)16-9/h4-5H,2-3H2,1H3
InChIKeyABAGUMNZPZGUKA-UHFFFAOYSA-N
MW278.16 g/mol
LogP3.54
Rot. Bonds4

About 4-chloro-5-(chloromethyl)-2-(1-ethylpyrazol-4-yl)oxy-1,3-thiazole

4-chloro-5-(chloromethyl)-2-(1-ethylpyrazol-4-yl)oxy-1,3-thiazole (PubChem CID 116802045) has the molecular formula C9H9Cl2N3OS and a molecular weight of 278.16 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)-2-(1-ethylpyrazol-4-yl)oxy-1,3-thiazole.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)-2-(1-ethylpyrazol-4-yl)oxy-1,3-thiazole
PubChem CID116802045
Molecular FormulaC9H9Cl2N3OS
Molecular Weight278.16 g/mol
Exact Mass276.98
IUPAC Name4-chloro-5-(chloromethyl)-2-(1-ethylpyrazol-4-yl)oxy-1,3-thiazole
SMILESCCn1cc(Oc2nc(Cl)c(CCl)s2)cn1
InChIInChI=1S/C9H9Cl2N3OS/c1-2-14-5-6(4-12-14)15-9-13-8(11)7(3-10)16-9/h4-5H,2-3H2,1H3
InChIKeyABAGUMNZPZGUKA-UHFFFAOYSA-N
XLogP3.54
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-5-(chloromethyl)-2-(1-ethylpyrazol-4-yl)oxy-1,3-thiazole?
The IUPAC name of 4-chloro-5-(chloromethyl)-2-(1-ethylpyrazol-4-yl)oxy-1,3-thiazole (CID 116802045) is 4-chloro-5-(chloromethyl)-2-(1-ethylpyrazol-4-yl)oxy-1,3-thiazole.
What is the SMILES notation for 4-chloro-5-(chloromethyl)-2-(1-ethylpyrazol-4-yl)oxy-1,3-thiazole?
The canonical SMILES for 4-chloro-5-(chloromethyl)-2-(1-ethylpyrazol-4-yl)oxy-1,3-thiazole is CCn1cc(Oc2nc(Cl)c(CCl)s2)cn1.
What is the InChIKey of 4-chloro-5-(chloromethyl)-2-(1-ethylpyrazol-4-yl)oxy-1,3-thiazole?
The InChIKey is ABAGUMNZPZGUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N3OS/c1-2-14-5-6(4-12-14)15-9-13-8(11)7(3-10)16-9/h4-5H,2-3H2,1H3.
What are the key properties of 4-chloro-5-(chloromethyl)-2-(1-ethylpyrazol-4-yl)oxy-1,3-thiazole?
4-chloro-5-(chloromethyl)-2-(1-ethylpyrazol-4-yl)oxy-1,3-thiazole has a molecular weight of 278.16 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(chloromethyl)-2-(1-ethylpyrazol-4-yl)oxy-1,3-thiazole is sourced from PubChem (CID 116802045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).