4-chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole

C8H4Cl2F3N3S — CID 80688515

IUPAC4-chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
SMILESFC(F)(F)c1ccn(-c2nc(Cl)c(CCl)s2)n1
InChIInChI=1S/C8H4Cl2F3N3S/c9-3-4-6(10)14-7(17-4)16-2-1-5(15-16)8(11,12)13/h1-2H,3H2
InChIKeyATRYYNYSJACMST-UHFFFAOYSA-N
MW302.11 g/mol
LogP3.74
Rot. Bonds2

About 4-chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole

4-chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole (PubChem CID 80688515) has the molecular formula C8H4Cl2F3N3S and a molecular weight of 302.11 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
PubChem CID80688515
Molecular FormulaC8H4Cl2F3N3S
Molecular Weight302.11 g/mol
Exact Mass300.95
IUPAC Name4-chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
SMILESFC(F)(F)c1ccn(-c2nc(Cl)c(CCl)s2)n1
InChIInChI=1S/C8H4Cl2F3N3S/c9-3-4-6(10)14-7(17-4)16-2-1-5(15-16)8(11,12)13/h1-2H,3H2
InChIKeyATRYYNYSJACMST-UHFFFAOYSA-N
XLogP3.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 53.74
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-chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
The IUPAC name of 4-chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole (CID 80688515) is 4-chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
The canonical SMILES for 4-chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole is FC(F)(F)c1ccn(-c2nc(Cl)c(CCl)s2)n1.
What is the InChIKey of 4-chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
The InChIKey is ATRYYNYSJACMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2F3N3S/c9-3-4-6(10)14-7(17-4)16-2-1-5(15-16)8(11,12)13/h1-2H,3H2.
What are the key properties of 4-chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
4-chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole has a molecular weight of 302.11 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(chloromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole is sourced from PubChem (CID 80688515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).