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

C13H8ClF4N3O2 — CID 19436759

IUPAC7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4H-1,4-benzoxazin-3-one
SMILESCn1nc(-c2cc3c(cc2F)NC(=O)CO3)c(Cl)c1C(F)(F)F
InChIInChI=1S/C13H8ClF4N3O2/c1-21-12(13(16,17)18)10(14)11(20-21)5-2-8-7(3-6(5)15)19-9(22)4-23-8/h2-3H,4H2,1H3,(H,19,22)
InChIKeyKAHDEDALZMQOHE-UHFFFAOYSA-N
MW349.67 g/mol
LogP3.23
Rot. Bonds1

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

7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 19436759) has the molecular formula C13H8ClF4N3O2 and a molecular weight of 349.67 g/mol. Its IUPAC name is 7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID19436759
Molecular FormulaC13H8ClF4N3O2
Molecular Weight349.67 g/mol
Exact Mass349.02
IUPAC Name7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4H-1,4-benzoxazin-3-one
SMILESCn1nc(-c2cc3c(cc2F)NC(=O)CO3)c(Cl)c1C(F)(F)F
InChIInChI=1S/C13H8ClF4N3O2/c1-21-12(13(16,17)18)10(14)11(20-21)5-2-8-7(3-6(5)15)19-9(22)4-23-8/h2-3H,4H2,1H3,(H,19,22)
InChIKeyKAHDEDALZMQOHE-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-[5-(4-Fluorophenyl)-1,3-dimethyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 45275745
6-[5-(4-fluorophenyl)-3-methyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281363
6-[1-(3,3-difluorobutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281412
6-[5-(2,4-difluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281599
6-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-propan-2-ylsulfanyl-1,4-benzoxazin-3-one
CID 15544300
4-chloro-3-(8 chloro-6-fluoro-2-methyl-2H-1,4-benzoxazine-3-one-5-yl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 18519629
7-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-6-fluoro-4-(2-propynyl)-2H-1,4-benzoxazin-3(4H)-one
CID 19436746
4-chloro-3-(4-amino-2-fluoro-5-methoxyphenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 19436762
2-(2-chloro-5-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-4-fluorophenoxy)-N-methyl-propanamide
CID 19436763
6-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 19436767
6-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-7-fluoro-2H-1,4-benzoxazin-3(4H)-one
CID 19436768
6-[5-chloro-4-(difluoromethyl)-3-methylpyrazol-1-yl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 19813958

Frequently Asked Questions

What is the IUPAC name of 7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4H-1,4-benzoxazin-3-one (CID 19436759) is 7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4H-1,4-benzoxazin-3-one is Cn1nc(-c2cc3c(cc2F)NC(=O)CO3)c(Cl)c1C(F)(F)F.
What is the InChIKey of 7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is KAHDEDALZMQOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4N3O2/c1-21-12(13(16,17)18)10(14)11(20-21)5-2-8-7(3-6(5)15)19-9(22)4-23-8/h2-3H,4H2,1H3,(H,19,22).
What are the key properties of 7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4H-1,4-benzoxazin-3-one?
7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-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 7-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-6-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 19436759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).