[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-thiophen-2-ylpyrazol-1-yl)methanone

C18H11ClFN3O2S — CID 2814862

IUPAC[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-thiophen-2-ylpyrazol-1-yl)methanone
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)n1ccc(-c2cccs2)n1
InChIInChI=1S/C18H11ClFN3O2S/c1-10-15(17(22-25-10)16-11(19)4-2-5-12(16)20)18(24)23-8-7-13(21-23)14-6-3-9-26-14/h2-9H,1H3
InChIKeyLLPOYMAWLAAPFH-UHFFFAOYSA-N
MW387.82 g/mol
LogP5.06
Rot. Bonds3

About [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-thiophen-2-ylpyrazol-1-yl)methanone

[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-thiophen-2-ylpyrazol-1-yl)methanone (PubChem CID 2814862) has the molecular formula C18H11ClFN3O2S and a molecular weight of 387.82 g/mol. Its IUPAC name is [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-thiophen-2-ylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-thiophen-2-ylpyrazol-1-yl)methanone
PubChem CID2814862
Molecular FormulaC18H11ClFN3O2S
Molecular Weight387.82 g/mol
Exact Mass387.02
IUPAC Name[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-thiophen-2-ylpyrazol-1-yl)methanone
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)n1ccc(-c2cccs2)n1
InChIInChI=1S/C18H11ClFN3O2S/c1-10-15(17(22-25-10)16-11(19)4-2-5-12(16)20)18(24)23-8-7-13(21-23)14-6-3-9-26-14/h2-9H,1H3
InChIKeyLLPOYMAWLAAPFH-UHFFFAOYSA-N
XLogP5.06
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.82
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-thiophen-2-ylpyrazol-1-yl)methanone?
The IUPAC name of [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-thiophen-2-ylpyrazol-1-yl)methanone (CID 2814862) is [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-thiophen-2-ylpyrazol-1-yl)methanone.
What is the SMILES notation for [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-thiophen-2-ylpyrazol-1-yl)methanone?
The canonical SMILES for [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-thiophen-2-ylpyrazol-1-yl)methanone is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)n1ccc(-c2cccs2)n1.
What is the InChIKey of [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-thiophen-2-ylpyrazol-1-yl)methanone?
The InChIKey is LLPOYMAWLAAPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O2S/c1-10-15(17(22-25-10)16-11(19)4-2-5-12(16)20)18(24)23-8-7-13(21-23)14-6-3-9-26-14/h2-9H,1H3.
What are the key properties of [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-thiophen-2-ylpyrazol-1-yl)methanone?
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-thiophen-2-ylpyrazol-1-yl)methanone has a molecular weight of 387.82 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-thiophen-2-ylpyrazol-1-yl)methanone is sourced from PubChem (CID 2814862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).