5-(chloromethyl)-3-[[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole

C11H12ClF4N3OS — CID 22934889

IUPAC5-(chloromethyl)-3-[[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole
SMILESCn1nc(C(F)(F)F)c(CSC2=NOC(C)(CCl)C2)c1F
InChIInChI=1S/C11H12ClF4N3OS/c1-10(5-12)3-7(18-20-10)21-4-6-8(11(14,15)16)17-19(2)9(6)13/h3-5H2,1-2H3
InChIKeyZFHKEGRLRLVBHQ-UHFFFAOYSA-N
MW345.75 g/mol
LogP3.54
Rot. Bonds3

About 5-(chloromethyl)-3-[[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole

5-(chloromethyl)-3-[[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole (PubChem CID 22934889) has the molecular formula C11H12ClF4N3OS and a molecular weight of 345.75 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole
PubChem CID22934889
Molecular FormulaC11H12ClF4N3OS
Molecular Weight345.75 g/mol
Exact Mass345.03
IUPAC Name5-(chloromethyl)-3-[[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole
SMILESCn1nc(C(F)(F)F)c(CSC2=NOC(C)(CCl)C2)c1F
InChIInChI=1S/C11H12ClF4N3OS/c1-10(5-12)3-7(18-20-10)21-4-6-8(11(14,15)16)17-19(2)9(6)13/h3-5H2,1-2H3
InChIKeyZFHKEGRLRLVBHQ-UHFFFAOYSA-N
XLogP3.54
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
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 5-(chloromethyl)-3-[[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole?
The IUPAC name of 5-(chloromethyl)-3-[[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole (CID 22934889) is 5-(chloromethyl)-3-[[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole.
What is the SMILES notation for 5-(chloromethyl)-3-[[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole?
The canonical SMILES for 5-(chloromethyl)-3-[[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole is Cn1nc(C(F)(F)F)c(CSC2=NOC(C)(CCl)C2)c1F.
What is the InChIKey of 5-(chloromethyl)-3-[[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole?
The InChIKey is ZFHKEGRLRLVBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF4N3OS/c1-10(5-12)3-7(18-20-10)21-4-6-8(11(14,15)16)17-19(2)9(6)13/h3-5H2,1-2H3.
What are the key properties of 5-(chloromethyl)-3-[[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole?
5-(chloromethyl)-3-[[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole has a molecular weight of 345.75 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[[5-fluoro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-methyl-4H-1,2-oxazole is sourced from PubChem (CID 22934889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).