6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,3-benzoxazol-2-one

C18H11ClF3N3O2 — CID 46912219

IUPAC6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(-c3cc(C(F)(F)F)nn3-c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C18H11ClF3N3O2/c1-24-13-7-2-10(8-15(13)27-17(24)26)14-9-16(18(20,21)22)23-25(14)12-5-3-11(19)4-6-12/h2-9H,1H3
InChIKeyWDIGEJBRJMLFMX-UHFFFAOYSA-N
MW393.75 g/mol
LogP4.66
Rot. Bonds2

About 6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,3-benzoxazol-2-one

6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 46912219) has the molecular formula C18H11ClF3N3O2 and a molecular weight of 393.75 g/mol. Its IUPAC name is 6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID46912219
Molecular FormulaC18H11ClF3N3O2
Molecular Weight393.75 g/mol
Exact Mass393.05
IUPAC Name6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(-c3cc(C(F)(F)F)nn3-c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C18H11ClF3N3O2/c1-24-13-7-2-10(8-15(13)27-17(24)26)14-9-16(18(20,21)22)23-25(14)12-5-3-11(19)4-6-12/h2-9H,1H3
InChIKeyWDIGEJBRJMLFMX-UHFFFAOYSA-N
XLogP4.66
TPSA52.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.75
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,3-benzoxazol-2-one (CID 46912219) is 6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(-c3cc(C(F)(F)F)nn3-c3ccc(Cl)cc3)ccc21.
What is the InChIKey of 6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is WDIGEJBRJMLFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O2/c1-24-13-7-2-10(8-15(13)27-17(24)26)14-9-16(18(20,21)22)23-25(14)12-5-3-11(19)4-6-12/h2-9H,1H3.
What are the key properties of 6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,3-benzoxazol-2-one?
6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 393.75 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 46912219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).