6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one

C13H8ClF4N3O2 — CID 19436768

IUPAC6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCn1nc(-c2cc3c(cc2F)OCC(=O)N3)c(Cl)c1C(F)(F)F
InChIInChI=1S/C13H8ClF4N3O2/c1-21-12(13(16,17)18)10(14)11(20-21)5-2-7-8(3-6(5)15)23-4-9(22)19-7/h2-3H,4H2,1H3,(H,19,22)
InChIKeyJHUDLTSLTSWICZ-UHFFFAOYSA-N
MW349.67 g/mol
LogP3.23
Rot. Bonds1

About 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one

6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 19436768) has the molecular formula C13H8ClF4N3O2 and a molecular weight of 349.67 g/mol. Its IUPAC name is 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID19436768
Molecular FormulaC13H8ClF4N3O2
Molecular Weight349.67 g/mol
Exact Mass349.02
IUPAC Name6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCn1nc(-c2cc3c(cc2F)OCC(=O)N3)c(Cl)c1C(F)(F)F
InChIInChI=1S/C13H8ClF4N3O2/c1-21-12(13(16,17)18)10(14)11(20-21)5-2-7-8(3-6(5)15)23-4-9(22)19-7/h2-3H,4H2,1H3,(H,19,22)
InChIKeyJHUDLTSLTSWICZ-UHFFFAOYSA-N
XLogP3.23
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.67
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1-(4-Fluoro-2-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-1,4-benzoxazin-3(4H)-one
CID 24883012
6-[1-(2,2-Difluoro-3-Hydroxypropyl)-5-(4-Fluorophenyl)-3-Methyl-1h-Pyrazol-4-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 59281403
6-(1-o-Tolyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 24883011
8-Fluoro-6-(1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 24883054
6-(1-(4-Fluoro-2-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-8-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 24883055
6-[5-(4-Fluorophenyl)-1,3-dimethyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 45275745
6-(3-Ethyl-1-(4-fluorophenyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925792
6-(1-(4-Fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925793
6-(1-(4-Fluorophenyl)-3-(perfluoroethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925794
6-(1-(2-Fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925905
6-(1-(2-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925907
6-(1-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925908

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 19436768) is 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one is Cn1nc(-c2cc3c(cc2F)OCC(=O)N3)c(Cl)c1C(F)(F)F.
What is the InChIKey of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is JHUDLTSLTSWICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4N3O2/c1-21-12(13(16,17)18)10(14)11(20-21)5-2-7-8(3-6(5)15)23-4-9(22)19-7/h2-3H,4H2,1H3,(H,19,22).
What are the key properties of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one?
6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 349.67 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 19436768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).