6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one

C18H11ClF3N3O2 — CID 56925908

IUPAC6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(Cl)cc3)cc2N1
InChIInChI=1S/C18H11ClF3N3O2/c19-11-2-4-12(5-3-11)25-14(8-16(24-25)18(20,21)22)10-1-6-15-13(7-10)23-17(26)9-27-15/h1-8H,9H2,(H,23,26)
InChIKeyFAJXGBRGDUGRJY-UHFFFAOYSA-N
MW393.75 g/mol
LogP4.54
Rot. Bonds2

About 6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one

6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 56925908) 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]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
PubChem CID56925908
Molecular FormulaC18H11ClF3N3O2
Molecular Weight393.75 g/mol
Exact Mass393.05
IUPAC Name6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(Cl)cc3)cc2N1
InChIInChI=1S/C18H11ClF3N3O2/c19-11-2-4-12(5-3-11)25-14(8-16(24-25)18(20,21)22)10-1-6-15-13(7-10)23-17(26)9-27-15/h1-8H,9H2,(H,23,26)
InChIKeyFAJXGBRGDUGRJY-UHFFFAOYSA-N
XLogP4.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.75
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one (CID 56925908) is 6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(Cl)cc3)cc2N1.
What is the InChIKey of 6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FAJXGBRGDUGRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O2/c19-11-2-4-12(5-3-11)25-14(8-16(24-25)18(20,21)22)10-1-6-15-13(7-10)23-17(26)9-27-15/h1-8H,9H2,(H,23,26).
What are the key properties of 6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one?
6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 393.75 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 56925908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).