3-(4-chlorophenyl)-5-methyl-4-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole

C20H13ClF3N3O3S — CID 53384687

IUPAC3-(4-chlorophenyl)-5-methyl-4-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole
SMILESCc1onc(-c2ccc(Cl)cc2)c1-c1ccn(S(=O)(=O)c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C20H13ClF3N3O3S/c1-12-18(19(26-30-12)13-6-8-14(21)9-7-13)16-10-11-27(25-16)31(28,29)17-5-3-2-4-15(17)20(22,23)24/h2-11H,1H3
InChIKeyPKGQHFZWNITQJZ-UHFFFAOYSA-N
MW467.86 g/mol
LogP5.42
Rot. Bonds4

About 3-(4-chlorophenyl)-5-methyl-4-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole

3-(4-chlorophenyl)-5-methyl-4-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole (PubChem CID 53384687) has the molecular formula C20H13ClF3N3O3S and a molecular weight of 467.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-methyl-4-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-methyl-4-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole
PubChem CID53384687
Molecular FormulaC20H13ClF3N3O3S
Molecular Weight467.86 g/mol
Exact Mass467.03
IUPAC Name3-(4-chlorophenyl)-5-methyl-4-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole
SMILESCc1onc(-c2ccc(Cl)cc2)c1-c1ccn(S(=O)(=O)c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C20H13ClF3N3O3S/c1-12-18(19(26-30-12)13-6-8-14(21)9-7-13)16-10-11-27(25-16)31(28,29)17-5-3-2-4-15(17)20(22,23)24/h2-11H,1H3
InChIKeyPKGQHFZWNITQJZ-UHFFFAOYSA-N
XLogP5.42
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.86
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-methyl-4-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole?
The IUPAC name of 3-(4-chlorophenyl)-5-methyl-4-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole (CID 53384687) is 3-(4-chlorophenyl)-5-methyl-4-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-methyl-4-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-methyl-4-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole is Cc1onc(-c2ccc(Cl)cc2)c1-c1ccn(S(=O)(=O)c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 3-(4-chlorophenyl)-5-methyl-4-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole?
The InChIKey is PKGQHFZWNITQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O3S/c1-12-18(19(26-30-12)13-6-8-14(21)9-7-13)16-10-11-27(25-16)31(28,29)17-5-3-2-4-15(17)20(22,23)24/h2-11H,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-methyl-4-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole?
3-(4-chlorophenyl)-5-methyl-4-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole has a molecular weight of 467.86 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-methyl-4-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole is sourced from PubChem (CID 53384687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).